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

• ChemBase编号: 544729
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: n1(nnnc1C)c1cc(C(=O)N(Cc2n(ccn2)C)CCO)ccc1
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)n1nnnc1C)Cc1nccn1C
• InChI: InChI=1S/C16H19N7O2/c1-12-18-19-20-23(12)14-5-3-4-13(10-14)16(25)22(8-9-24)11-15-17-6-7-21(15)2/h3-7,10,24H,8-9,11H2,1-2H3
• InChIKey: OJQICKIKKFVHQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572783
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9040897
• LogD (pH = 7.4): -0.37318823
• Log P: -0.3555291
• 摩尔折射率: 94.3888 cm^3
• 极化性: 34.609352 Å^3
• 极化表面积: 101.96 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: 1
• Log P: -0.91
• LOG S: -2.22
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 6