N-cyclohexyl-1-methyl-3-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 663946
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1ccncc1)C1CCCCC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N(C1CCCCC1)Cc1ccncc1)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)18-13-19(23(3)22-18)20(25)24(17-7-5-4-6-8-17)14-16-9-11-21-12-10-16/h9-13,15,17H,4-8,14H2,1-3H3
• InChIKey: FLNOXLYYWLLYBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-methyl-3-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-5-isopropyl-2-methyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: N-cyclohexyl-3-isopropyl-1-methyl-N-(4-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): 3.1903925
• LogD (pH = 7.4): 3.2984426
• Log P: 3.300063
• 摩尔折射率: 110.9735 cm^3
• 极化性: 38.03378 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.87
• LOG S: -1.98
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5