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

• ChemBase编号: 322450
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N(Cc2n(ccn2)C)CCO)cc1
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)Cn1cnnn1)Cc1nccn1C
• InChI: InChI=1S/C16H19N7O2/c1-21-7-6-17-15(21)11-22(8-9-24)16(25)14-4-2-13(3-5-14)10-23-12-18-19-20-23/h2-7,12,24H,8-11H2,1H3
• InChIKey: YMDZSKUZSPSEDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(1H-tetrazol-1-ylmethyl)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): -0.9606396
• LogD (pH = 7.4): -0.42973828
• Log P: -0.41207916
• 摩尔折射率: 105.1024 cm^3
• 极化性: 33.96003 Å^3
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.18
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 7