N-cyclohexyl-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 440120
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(C(=O)N(Cc2cnccc2)C2CCCCC2)c(n(nc1)C)C
• Canonical SMILES: O=C(c1cnn(c1C)C)N(C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C18H24N4O/c1-14-17(12-20-21(14)2)18(23)22(16-8-4-3-5-9-16)13-15-7-6-10-19-11-15/h6-7,10-12,16H,3-5,8-9,13H2,1-2H3
• InChIKey: NCGMUEIEEOUVFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclohexyl-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: N-cyclohexyl-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1324313
• LogD (pH = 7.4): 2.203721
• Log P: 2.2047307
• 摩尔折射率: 102.4528 cm^3
• 极化性: 34.352516 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -1.55
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4