N-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 515947
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(NC(=O)N2CCC(n3cnnc3)CC2)n(ncc1)CC1CCCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)Nc1ccnn1CC1CCCCC1
• InChI: InChI=1S/C18H27N7O/c26-18(23-10-7-16(8-11-23)24-13-19-20-14-24)22-17-6-9-21-25(17)12-15-4-2-1-3-5-15/h6,9,13-16H,1-5,7-8,10-12H2,(H,22,26)
• InChIKey: CNGXFZOGDRXTCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2387705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9105061
• LogD (pH = 7.4): 0.91082925
• Log P: 0.91083395
• 摩尔折射率: 112.8815 cm^3
• 极化性: 37.433437 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.11
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4