N-cyclohexyl-1-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 479858
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)C2CCCCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(C1CCCCC1)Cc1cnn(c1)C)C)C
• InChI: InChI=1S/C20H31N5O/c1-15(2)10-17-11-19(24(4)22-17)20(26)25(18-8-6-5-7-9-18)14-16-12-21-23(3)13-16/h11-13,15,18H,5-10,14H2,1-4H3
• InChIKey: KWADEBNTEUMWER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-2-methyl-5-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
• 别名: N-cyclohexyl-3-isobutyl-1-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.134033
• LogD (pH = 7.4): 3.1341949
• Log P: 3.134197
• 摩尔折射率: 126.6089 cm^3
• 极化性: 39.347275 Å^3
• 极化表面积: 55.95 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: 1.84
• LOG S: -3.38
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6