1-[(4-chlorophenyl)methyl]-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 625905
• 分子式: C19H17ClN6O2
• 平均质量: 396.83028
• 单一同位素质量: 396.11015149
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H17ClN6O2/c1-28-14-6-7-15-16(8-14)23-18(22-15)9-21-19(27)17-11-26(25-24-17)10-12-2-4-13(20)5-3-12/h2-8,11H,9-10H2,1H3,(H,21,27)(H,22,23)
• InChIKey: FLSVPCCPHQXTKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.209122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5193417
• LogD (pH = 7.4): 2.7314892
• Log P: 2.735141
• 摩尔折射率: 115.6522 cm^3
• 极化性: 40.60323 Å^3
• 极化表面积: 97.72 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: 6
• 质子供体: 2
• Log P: 2.9
• LOG S: -5.35
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5