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

• ChemBase编号: 326646
• 分子式: C19H17ClN6O
• 平均质量: 380.83088
• 单一同位素质量: 380.11523687
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H17ClN6O/c20-14-5-3-4-13(10-14)11-26-12-17(24-25-26)19(27)21-9-8-18-22-15-6-1-2-7-16(15)23-18/h1-7,10,12H,8-9,11H2,(H,21,27)(H,22,23)
• InChIKey: BHDCNJLDELSPND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.458247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9031184
• LogD (pH = 7.4): 3.1259606
• Log P: 3.129825
• 摩尔折射率: 113.8884 cm^3
• 极化性: 39.913963 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.86
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6