1-[(4-chlorophenyl)methyl]-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 346682
• 分子式: C21H23ClN6O2
• 平均质量: 426.89932
• 单一同位素质量: 426.15710169
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C21H23ClN6O2/c22-17-6-4-16(5-7-17)14-28-15-19(25-26-28)21(29)24-13-20(18-3-1-2-8-23-18)27-9-11-30-12-10-27/h1-8,15,20H,9-14H2,(H,24,29)
• InChIKey: FSNZDSBSLPCFTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.697431
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3545902
• LogD (pH = 7.4): 2.408534
• Log P: 2.4092875
• 摩尔折射率: 125.1113 cm^3
• 极化性: 43.588623 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.87
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7