4-(5-{3-[(5-carbamoyl-1-methyl-3-propyl-1H-pyrazol-4-yl)carbamoyl]-4-ethoxybenzenesulfonyl}-2-ethoxybenzamido)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 159909
• 分子式: C34H42N8O8S
• 平均质量: 722.81108
• 单一同位素质量: 722.28463134
• SMILES: c1(c(ccc(c1)S(=O)(=O)c1ccc(c(c1)C(=O)Nc1c(n(nc1CCC)C)C(=O)N)OCC)OCC)C(=O)Nc1c(nn(c1C(=O)N)C)CCC
• Canonical SMILES: CCCc1nn(c(c1NC(=O)c1cc(ccc1OCC)S(=O)(=O)c1ccc(c(c1)C(=O)Nc1c(CCC)nn(c1C(=O)N)C)OCC)C(=O)N)C
• InChI: InChI=1S/C34H42N8O8S/c1-7-11-23-27(29(31(35)43)41(5)39-23)37-33(45)21-17-19(13-15-25(21)49-9-3)51(47,48)20-14-16-26(50-10-4)22(18-20)34(46)38-28-24(12-8-2)40-42(6)30(28)32(36)44/h13-18H,7-12H2,1-6H3,(H2,35,43)(H2,36,44)(H,37,45)(H,38,46)
• InChIKey: XOQMQWZZGQWKBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{3-[(5-carbamoyl-1-methyl-3-propyl-1H-pyrazol-4-yl)carbamoyl]-4-ethoxybenzenesulfonyl}-2-ethoxybenzamido)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-(5-{3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-ethoxybenzenesulfonyl}-2-ethoxybenzamido)-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: 3,3’-Sulfonyl Bis[(4-Ethoxy-3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo-pyrimidin-5-yl)benzene); 3-[[[5-Aminocarbonyl-1-methyl-3-propyl-1H-pyrazol-4-yl]amino]carbonyl]-4-ethoxy-benzenesulfonyl Dimer

登记号

• PubChem SID: 162254044
• PubChem CID: 71313175

理论计算性质

• 里宾斯基五规则: false
• Acid pKa: 9.289441
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 3.7599277
• LogD (pH = 7.4): 3.7547355
• Log P: 3.7600758
• 摩尔折射率: 216.4382 cm^3
• 极化性: 72.18469 Å^3
• 极化表面积: 232.62 Å^2
• 可自由旋转的化学键: 16

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: White Solid

详细说明

Toronto Research Chemicals - A603070

Sildenafil impurity (D231215) derivative.