3-cyclohexyl-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 512652
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(C(=O)N(Cc2ccncc2)CC(C)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CC(CN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1ccncc1)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)13-24(14-16-8-10-21-11-9-16)20(25)18-12-22-23-19(18)17-6-4-3-5-7-17/h8-12,15,17H,3-7,13-14H2,1-2H3,(H,22,23)
• InChIKey: AZJUMJAYKDGZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-isobutyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.09

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.172253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.461687
• LogD (pH = 7.4): 3.5697048
• Log P: 3.5713985
• 摩尔折射率: 100.6108 cm^3
• 极化性: 38.11316 Å^3
• 极化表面积: 61.88 Å^2