3-(3-methoxyphenyl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 606634
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C17H19N5O2S/c1-22-12(9-19-17(22)25-3)8-18-16(23)14-10-20-21-15(14)11-5-4-6-13(7-11)24-2/h4-7,9-10H,8H2,1-3H3,(H,18,23)(H,20,21)
• InChIKey: MOPVWUDWMYXDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.727138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.194508
• LogD (pH = 7.4): 2.2859182
• Log P: 2.289298
• 摩尔折射率: 99.5217 cm^3
• 极化性: 38.357033 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 1.7
• LOG S: -3.26
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6