2-(1H-pyrazol-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]butanamide

• ChemBase编号: 535843
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: C(=O)(C(n1nccc1)CC)N[C@@H]1CC[C@@H](n2cnnc2)CC1
• Canonical SMILES: CCC(n1cccn1)C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C15H22N6O/c1-2-14(21-9-3-8-18-21)15(22)19-12-4-6-13(7-5-12)20-10-16-17-11-20/h3,8-14H,2,4-7H2,1H3,(H,19,22)/t12-,13-,14?
• InChIKey: ZCVMADABBGIOSP-QSPIWVMWSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]butanamide
• IUPAC传统名: 2-(pyrazol-1-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]butanamide
• 别名: 2-(1H-pyrazol-1-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.866766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43587193
• LogD (pH = 7.4): 0.4362339
• Log P: 0.43623856
• 摩尔折射率: 95.3309 cm^3
• 极化性: 31.508036 Å^3
• 极化表面积: 77.63 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: 0.13
• LOG S: -2.83
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5