N-cyclohexyl-4-(1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)butanamide

• ChemBase编号: 578098
• 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)(Cc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cccnc1)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H26N4O/c24-19(10-4-6-16-13-21-22-14-16)23(18-8-2-1-3-9-18)15-17-7-5-11-20-12-17/h5,7,11-14,18H,1-4,6,8-10,15H2,(H,21,22)
• InChIKey: DDTJWNIBODMUDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-(1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)butanamide
• IUPAC传统名: N-cyclohexyl-4-(1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)butanamide
• 别名: N-cyclohexyl-4-(1H-pyrazol-4-yl)-N-(pyridin-3-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): 2.6783886
• LogD (pH = 7.4): 2.7497847
• Log P: 2.750796
• 摩尔折射率: 95.3405 cm^3
• 极化性: 36.56279 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