3-cyclohexyl-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 602802
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(C(=O)N(C(Cc2nccc(c2)C)C)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CC(N(C(=O)c1c[nH]nc1C1CCCCC1)C)Cc1nccc(c1)C
• InChI: InChI=1S/C20H28N4O/c1-14-9-10-21-17(11-14)12-15(2)24(3)20(25)18-13-22-23-19(18)16-7-5-4-6-8-16/h9-11,13,15-16H,4-8,12H2,1-3H3,(H,22,23)
• InChIKey: RGRSTNHIRIVOLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-methyl-N-[1-methyl-2-(4-methyl-2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.201272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3782058
• LogD (pH = 7.4): 3.5723085
• Log P: 3.5755763
• 摩尔折射率: 100.5038 cm^3
• 极化性: 38.037453 Å^3
• 极化表面积: 61.88 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: 2.98
• LOG S: -2.93
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5