1-(4-chlorophenyl)-N-{2-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 567866
• 分子式: C19H22ClN5O2
• 平均质量: 387.86328
• 单一同位素质量: 387.14620265
• SMILES: c1(nnn(c1)CCNC(=O)C1(CC1)c1ccc(cc1)Cl)C(=O)N1CCCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCCn1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H22ClN5O2/c20-15-5-3-14(4-6-15)19(7-8-19)18(27)21-9-12-25-13-16(22-23-25)17(26)24-10-1-2-11-24/h3-6,13H,1-2,7-12H2,(H,21,27)
• InChIKey: LRGGYTBCOSDBFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{2-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{2-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{2-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.470988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2053921
• LogD (pH = 7.4): 2.2053921
• Log P: 2.2053921
• 摩尔折射率: 113.5528 cm^3
• 极化性: 38.790173 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 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: -5.21
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6