N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 721399
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: n1c2c([nH]c1CNC(=O)c1c(c3nnn[nH]3)cccc1)ccc(c2C)C
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)NCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C18H17N7O/c1-10-7-8-14-16(11(10)2)21-15(20-14)9-19-18(26)13-6-4-3-5-12(13)17-22-24-25-23-17/h3-8H,9H2,1-2H3,(H,19,26)(H,20,21)(H,22,23,24,25)
• InChIKey: KHTLINVWHZAZRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1247816
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8044277
• LogD (pH = 7.4): 0.82603043
• Log P: 0.81658983
• 摩尔折射率: 110.3278 cm^3
• 极化性: 37.774796 Å^3
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.04
• LOG S: -3.48
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 4