N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-1-phenylcyclohexane-1-carboxamide

• ChemBase编号: 435452
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)C1(c2ccccc2)CCCCC1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-18(21-17-26-28(19(21)2)22-13-7-10-16-25-22)27-23(29)24(14-8-4-9-15-24)20-11-5-3-6-12-20/h3,5-7,10-13,16-18H,4,8-9,14-15H2,1-2H3,(H,27,29)
• InChIKey: MOYGXGLYAUXSBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-1-phenylcyclohexane-1-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-1-phenylcyclohexane-1-carboxamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-1-phenylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.287849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.799794
• LogD (pH = 7.4): 4.7999196
• Log P: 4.7999215
• 摩尔折射率: 115.8602 cm^3
• 极化性: 44.251163 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -6.46
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5