2-(4-chlorophenyl)-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]acetamide

• ChemBase编号: 455839
• 分子式: C21H26ClN5O2
• 平均质量: 415.91644
• 单一同位素质量: 415.17750278
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)Cc2ccc(Cl)cc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(Cc1ccc(cc1)Cl)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H26ClN5O2/c22-16-5-3-15(4-6-16)13-20(28)23-17-7-9-18(10-8-17)27-14-19(24-25-27)21(29)26-11-1-2-12-26/h3-6,14,17-18H,1-2,7-13H2,(H,23,28)/t17-,18+
• InChIKey: RWIVSBINIUUVKL-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]acetamide
• IUPAC传统名: 2-(4-chlorophenyl)-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexyl]acetamide
• 别名: 2-(4-chlorophenyl)-N-{cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.367936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6727715
• LogD (pH = 7.4): 2.6727715
• Log P: 2.6727715
• 摩尔折射率: 122.6709 cm^3
• 极化性: 42.378498 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -5.98
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5