1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(1H-indol-1-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 418787
• 分子式: C21H19ClFN5O
• 平均质量: 411.8598632
• 单一同位素质量: 411.12621615
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NC(Cn1ccc2c1cccc2)C
• Canonical SMILES: CC(Cn1ccc2c1cccc2)NC(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C21H19ClFN5O/c1-14(11-27-9-8-15-4-2-3-5-20(15)27)24-21(29)19-13-28(26-25-19)12-16-6-7-17(23)10-18(16)22/h2-10,13-14H,11-12H2,1H3,(H,24,29)
• InChIKey: IVRPFAPVOCFHNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(1H-indol-1-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(indol-1-yl)propan-2-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-[2-(1H-indol-1-yl)-1-methylethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.817166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.49235
• LogD (pH = 7.4): 4.492336
• Log P: 4.4923506
• 摩尔折射率: 121.0463 cm^3
• 极化性: 42.314625 Å^3
• 极化表面积: 64.74 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: 4.22
• LOG S: -6.49
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6