methyl[(5-methyl-1H-pyrazol-3-yl)methyl]{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 342442
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1n[nH]c(c1)C)C)CCc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C21H29N5O2S/c1-16(2)29(27,28)21-22-13-20(15-25(4)14-19-12-17(3)23-24-19)26(21)11-10-18-8-6-5-7-9-18/h5-9,12-13,16H,10-11,14-15H2,1-4H3,(H,23,24)
• InChIKey: DYXRZSJBQKDHFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1H-pyrazol-3-yl)methyl]{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1H-pyrazol-3-yl)methyl]{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: 1-[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.485281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.835745
• LogD (pH = 7.4): 2.8646135
• Log P: 2.8649943
• 摩尔折射率: 117.1031 cm^3
• 极化性: 45.15496 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.93
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 8