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

• ChemBase编号: 575156
• 分子式: C21H25ClFN5O2
• 平均质量: 433.9069032
• 单一同位素质量: 433.16808097
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)Cc2c(cc(cc2)F)Cl)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(Cc1ccc(cc1Cl)F)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H25ClFN5O2/c22-18-12-15(23)4-3-14(18)11-20(29)24-16-5-7-17(8-6-16)28-13-19(25-26-28)21(30)27-9-1-2-10-27/h3-4,12-13,16-17H,1-2,5-11H2,(H,24,29)/t16-,17+
• InChIKey: KURXCKSUTBDHFO-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.406474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8154733
• LogD (pH = 7.4): 2.815473
• Log P: 2.8154736
• 摩尔折射率: 122.8873 cm^3
• 极化性: 42.122364 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: 1.27
• LOG S: -5.73
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5