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

• ChemBase编号: 372959
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1(ncc(c1)C(=O)NCc1n(c(nc1)SC)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C17H19N5O2S/c1-21-13(10-19-17(21)25-3)9-18-16(23)12-8-20-22(11-12)14-6-4-5-7-15(14)24-2/h4-8,10-11H,9H2,1-3H3,(H,18,23)
• InChIKey: CAGRQEAZQRQYIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.282811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9431062
• LogD (pH = 7.4): 2.0364952
• Log P: 2.0378568
• 摩尔折射率: 99.4318 cm^3
• 极化性: 37.686882 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: 2.48
• LOG S: -3.92
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6