N-cyclohexyl-4-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)butanamide

• ChemBase编号: 586878
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N(C(=O)CCCc1c[nH]nc1)(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccn1)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H26N4O/c24-19(11-6-7-16-13-21-22-14-16)23(18-9-2-1-3-10-18)15-17-8-4-5-12-20-17/h4-5,8,12-14,18H,1-3,6-7,9-11,15H2,(H,21,22)
• InChIKey: KNRRFOBDKMUZJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)butanamide
• IUPAC传统名: N-cyclohexyl-4-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)butanamide
• 别名: N-cyclohexyl-4-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)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): 2.8144503
• LogD (pH = 7.4): 2.8320389
• Log P: 2.832268
• 摩尔折射率: 94.8183 cm^3
• 极化性: 36.56365 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: 2.32
• LOG S: -2.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7