1-methyl-3-(2-methylpropyl)-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 779369
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCc1ccncc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCc1ccncc1)C)C
• InChI: InChI=1S/C16H22N4O/c1-12(2)10-14-11-15(20(3)19-14)16(21)18-9-6-13-4-7-17-8-5-13/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,18,21)
• InChIKey: XCYYXECLJVTFPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.438472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6379961
• LogD (pH = 7.4): 1.7526417
• Log P: 1.754379
• 摩尔折射率: 94.3927 cm^3
• 极化性: 31.399567 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -0.84
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6