N-methyl-4-(1H-pyrazol-4-yl)-N-[1-(pyridin-3-yl)propyl]butanamide

• ChemBase编号: 576940
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: N(C(=O)CCCc1c[nH]nc1)(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)CCCc1c[nH]nc1)C)c1cccnc1
• InChI: InChI=1S/C16H22N4O/c1-3-15(14-7-5-9-17-12-14)20(2)16(21)8-4-6-13-10-18-19-11-13/h5,7,9-12,15H,3-4,6,8H2,1-2H3,(H,18,19)
• InChIKey: IWTGKAUMPZQAJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(1H-pyrazol-4-yl)-N-[1-(pyridin-3-yl)propyl]butanamide
• IUPAC传统名: N-methyl-4-(1H-pyrazol-4-yl)-N-[1-(pyridin-3-yl)propyl]butanamide
• 别名: N-methyl-4-(1H-pyrazol-4-yl)-N-(1-pyridin-3-ylpropyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8218633
• LogD (pH = 7.4): 1.8896679
• Log P: 1.8906231
• 摩尔折射率: 83.2691 cm^3
• 极化性: 31.765738 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -0.96
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7