2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

• ChemBase编号: 576207
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(c([nH]nc1C)C)CC(=O)N[C@@H]1CC[C@@H](n2cnnc2)CC1
• Canonical SMILES: O=C(Cc1c(C)n[nH]c1C)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C15H22N6O/c1-10-14(11(2)20-19-10)7-15(22)18-12-3-5-13(6-4-12)21-8-16-17-9-21/h8-9,12-13H,3-7H2,1-2H3,(H,18,22)(H,19,20)/t12-,13-
• InChIKey: QVKLYBBPXVSKSM-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.843698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2913685
• LogD (pH = 7.4): -0.2880699
• Log P: -0.28802767
• 摩尔折射率: 86.0612 cm^3
• 极化性: 31.351997 Å^3
• 极化表面积: 88.49 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: 2
• Log P: -0.23
• LOG S: -2.52
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4