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

• ChemBase编号: 357019
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: CCC(C(=O)N(C1CCCCC1)Cc1ccccn1)n1cccn1
• InChI: InChI=1S/C19H26N4O/c1-2-18(23-14-8-13-21-23)19(24)22(17-10-4-3-5-11-17)15-16-9-6-7-12-20-16/h6-9,12-14,17-18H,2-5,10-11,15H2,1H3
• InChIKey: KMWNALIISFDWLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(1H-pyrazol-1-yl)-N-(pyridin-2-ylmethyl)butanamide
• IUPAC传统名: N-cyclohexyl-2-(pyrazol-1-yl)-N-(pyridin-2-ylmethyl)butanamide
• 别名: N-cyclohexyl-2-(1H-pyrazol-1-yl)-N-(2-pyridinylmethyl)butanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.55

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9805515
• LogD (pH = 7.4): 2.9980998
• Log P: 2.9983284
• 摩尔折射率: 104.6272 cm^3
• 极化性: 36.564297 Å^3
• 极化表面积: 51.02 Å^2