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

• ChemBase编号: 446267
• 分子式: C19H15ClFN5O
• 平均质量: 383.8067032
• 单一同位素质量: 383.09491603
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCc1[nH]c2c(c1)cccc2
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H15ClFN5O/c20-16-8-14(21)6-5-13(16)10-26-11-18(24-25-26)19(27)22-9-15-7-12-3-1-2-4-17(12)23-15/h1-8,11,23H,9-10H2,(H,22,27)
• InChIKey: AXTVHKVIHQRXCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.770519
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6948524
• LogD (pH = 7.4): 3.6948364
• Log P: 3.6948526
• 摩尔折射率: 112.1319 cm^3
• 极化性: 38.640614 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -5.98
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5