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

• ChemBase编号: 424391
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C17H19N5O2S/c1-22-12(10-19-17(22)25-3)9-18-16(23)15-8-14(20-21-15)11-5-4-6-13(7-11)24-2/h4-8,10H,9H2,1-3H3,(H,18,23)(H,20,21)
• InChIKey: WWJPQDPYFYBPJR-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-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.355096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1144786
• LogD (pH = 7.4): 2.2032661
• Log P: 2.209299
• 摩尔折射率: 99.3992 cm^3
• 极化性: 38.357258 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: 1.05
• LOG S: -2.7
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6