N-(1-cyclohexyl-1H-pyrazol-5-yl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 715589
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(NC(=O)N2CCC(c3nc(n[nH]3)C)CC2)n(ncc1)C1CCCCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(n1)C)Nc1ccnn1C1CCCCC1
• InChI: InChI=1S/C18H27N7O/c1-13-20-17(23-22-13)14-8-11-24(12-9-14)18(26)21-16-7-10-19-25(16)15-5-3-2-4-6-15/h7,10,14-15H,2-6,8-9,11-12H2,1H3,(H,21,26)(H,20,22,23)
• InChIKey: NLYCGABTFNQHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclohexyl-1H-pyrazol-5-yl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-cyclohexylpyrazol-3-yl)-4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-(1-cyclohexyl-1H-pyrazol-5-yl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.136791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1203475
• LogD (pH = 7.4): 2.1129491
• Log P: 2.120617
• 摩尔折射率: 112.2848 cm^3
• 极化性: 37.347073 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.98
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3