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

• ChemBase编号: 402002
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C19H16FN5O/c20-16-6-2-1-4-14(16)11-25-12-18(23-24-25)19(26)22-10-13-5-3-7-17-15(13)8-9-21-17/h1-9,12,21H,10-11H2,(H,22,26)
• InChIKey: GAUHMQNGDHUKMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.659448
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1708064
• LogD (pH = 7.4): 3.1707857
• Log P: 3.170807
• 摩尔折射率: 107.4496 cm^3
• 极化性: 36.743336 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: 2.59
• LOG S: -5.15
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5