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

• ChemBase编号: 781286
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(Cc1cccnc1)C
• InChI: InChI=1S/C16H22N4O/c1-4-8-20-13(3)15(11-18-20)16(21)19-12(2)9-14-6-5-7-17-10-14/h5-7,10-12H,4,8-9H2,1-3H3,(H,19,21)
• InChIKey: NLXPPYXQEFRYKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.875517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6757585
• LogD (pH = 7.4): 1.7650502
• Log P: 1.7663509
• 摩尔折射率: 94.9883 cm^3
• 极化性: 31.40012 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: 1.62
• LOG S: -1.37
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6