N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-4-(pyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 417681
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)N1CCN(c2ccncc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)Nc1cc(nn1C1CCCCC1)C
• InChI: InChI=1S/C20H28N6O/c1-16-15-19(26(23-16)18-5-3-2-4-6-18)22-20(27)25-13-11-24(12-14-25)17-7-9-21-10-8-17/h7-10,15,18H,2-6,11-14H2,1H3,(H,22,27)
• InChIKey: CYUACDCWWXHATO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-4-(pyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-cyclohexyl-5-methylpyrazol-3-yl)-4-(pyridin-4-yl)piperazine-1-carboxamide
• 别名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-4-pyridin-4-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Log P: 2.2931218
• 摩尔折射率: 117.5452 cm^3
• 极化性: 39.78918 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.197067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3096899
• LogD (pH = 7.4): 1.4584969

Provided by Chembridge

• Log P: 2.26
• LOG S: -3.82
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1