N-cyclohexyl-1-methyl-3-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 657711
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C(=O)N(Cc2ncccc2)C2CCCCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(C1CCCCC1)Cc1ccccn1)C)C
• InChI: InChI=1S/C21H30N4O/c1-16(2)13-18-14-20(24(3)23-18)21(26)25(19-10-5-4-6-11-19)15-17-9-7-8-12-22-17/h7-9,12,14,16,19H,4-6,10-11,13,15H2,1-3H3
• InChIKey: IEYUZGIETXKZJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-methyl-3-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-2-methyl-5-(2-methylpropyl)-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
• 别名: N-cyclohexyl-3-isobutyl-1-methyl-N-(2-pyridinylmethyl)-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): 3.5523927
• LogD (pH = 7.4): 3.5699081
• Log P: 3.5701363
• 摩尔折射率: 115.0264 cm^3
• 极化性: 39.87707 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: 2.4
• LOG S: -2.53
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6