1-methyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 769742
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: n1nc2c(n1C)ccc(C(=O)NCc1nc3c([nH]1)cccc3C)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nnn2C)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C17H16N6O/c1-10-4-3-5-12-16(10)20-15(19-12)9-18-17(24)11-6-7-14-13(8-11)21-22-23(14)2/h3-8H,9H2,1-2H3,(H,18,24)(H,19,20)
• InChIKey: RRFLKLHCQYZGNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.986361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8653185
• LogD (pH = 7.4): 2.0926511
• Log P: 2.0965939
• 摩尔折射率: 101.1405 cm^3
• 极化性: 35.885796 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -4.35
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3