3-cyclohexyl-N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 417992
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)c1c(n[nH]c1)C1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C20H31N5O/c1-13(2)25-15(4)18(14(3)23-25)12-24(5)20(26)17-11-21-22-19(17)16-9-7-6-8-10-16/h11,13,16H,6-10,12H2,1-5H3,(H,21,22)
• InChIKey: XDXOCDICPJRHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.1940365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0750172
• LogD (pH = 7.4): 3.0768487
• Log P: 3.0769422
• 摩尔折射率: 116.8355 cm^3
• 极化性: 39.26767 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.37
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5