3-cyclohexyl-N-methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 723646
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2cc(ccc2)C)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN(C(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C22H27N5O/c1-16-7-6-10-19(11-16)27-15-17(12-24-27)14-26(2)22(28)20-13-23-25-21(20)18-8-4-3-5-9-18/h6-7,10-13,15,18H,3-5,8-9,14H2,1-2H3,(H,23,25)
• InChIKey: VOEKQDDXMUJISD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-methyl-N-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.194133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1438656
• LogD (pH = 7.4): 4.1439366
• Log P: 4.1440077
• 摩尔折射率: 112.4264 cm^3
• 极化性: 42.33025 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: 3.61
• LOG S: -5.04
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5