1-ethyl-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 856613
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)NC(c2c(n(nc2)c2ccc(cc2)OC)C)C)c(nn(c1)CC)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)c1cn(nc1C)CC)C
• InChI: InChI=1S/C20H25N5O2/c1-6-24-12-19(14(3)23-24)20(26)22-13(2)18-11-21-25(15(18)4)16-7-9-17(27-5)10-8-16/h7-13H,6H2,1-5H3,(H,22,26)
• InChIKey: JRAUTTXLKSJACM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}-3-methylpyrazole-4-carboxamide
• 别名: 1-ethyl-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.485838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2321267
• LogD (pH = 7.4): 2.232354
• Log P: 2.232357
• 摩尔折射率: 117.2826 cm^3
• 极化性: 39.966885 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.38
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6