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

• ChemBase编号: 738034
• 分子式: C22H17ClFN5O
• 平均质量: 421.8546832
• 单一同位素质量: 421.11056609
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NC(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H17ClFN5O/c23-18-5-1-15(2-6-18)13-29-14-20(27-28-29)22(30)26-21(17-9-11-25-12-10-17)16-3-7-19(24)8-4-16/h1-12,14,21H,13H2,(H,26,30)
• InChIKey: JYYLVTKUHQSJLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.749287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1363754
• LogD (pH = 7.4): 4.2410774
• Log P: 4.242657
• 摩尔折射率: 123.2938 cm^3
• 极化性: 42.136074 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: 3.16
• LOG S: -6.58
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6