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

• ChemBase编号: 627597
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCC1CN(c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCC(C1)CNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C22H30N4O/c1-16-7-9-19(10-8-16)26-12-11-17(15-26)13-23-22(27)20-14-24-25-21(20)18-5-3-2-4-6-18/h7-10,14,17-18H,2-6,11-13,15H2,1H3,(H,23,27)(H,24,25)
• InChIKey: GGPMHLGDEUSBGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.339653
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7605288
• LogD (pH = 7.4): 4.0790157
• Log P: 4.085555
• 摩尔折射率: 110.6232 cm^3
• 极化性: 41.192005 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 4.28
• LOG S: -5.53
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5