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

• ChemBase编号: 591741
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1cnccc1)C1CCCCC1)C)C
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cccnc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H30N4O/c1-16-20(17(2)24(3)23-16)11-12-21(26)25(19-9-5-4-6-10-19)15-18-8-7-13-22-14-18/h7-8,13-14,19H,4-6,9-12,15H2,1-3H3
• InChIKey: KETGPNJPDXEDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(pyridin-3-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-cyclohexyl-N-(pyridin-3-ylmethyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-cyclohexyl-N-(pyridin-3-ylmethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.686051
• LogD (pH = 7.4): 2.7597938
• Log P: 2.7608352
• 摩尔折射率: 115.6967 cm^3
• 极化性: 40.00638 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.92
• LOG S: -2.12
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6