1-methyl-3-(2-methylpropyl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 478092
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1c(n2ncnc2)nccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1cccnc1n1cncn1)C)C
• InChI: InChI=1S/C17H21N7O/c1-12(2)7-14-8-15(23(3)22-14)17(25)20-9-13-5-4-6-19-16(13)24-11-18-10-21-24/h4-6,8,10-12H,7,9H2,1-3H3,(H,20,25)
• InChIKey: WIOFCYLGTBFLES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.320512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4592979
• LogD (pH = 7.4): 1.459472
• Log P: 1.4594742
• 摩尔折射率: 107.487 cm^3
• 极化性: 35.112804 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.87
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6