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

• ChemBase编号: 340943
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCCc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCCc1cccnc1
• InChI: InChI=1S/C17H16FN5O/c18-15-6-2-1-5-14(15)11-23-12-16(21-22-23)17(24)20-9-7-13-4-3-8-19-10-13/h1-6,8,10,12H,7,9,11H2,(H,20,24)
• InChIKey: OGBKJMZSCNOKIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.718463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.052142
• LogD (pH = 7.4): 2.1417096
• Log P: 2.1430337
• 摩尔折射率: 98.9612 cm^3
• 极化性: 32.53267 Å^3
• 极化表面积: 72.7 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: 1.23
• LOG S: -4.46
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6