N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide

• ChemBase编号: 559215
• 分子式: C15H26N8O
• 平均质量: 334.41994
• 单一同位素质量: 334.22295749
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C15H26N8O/c1-12(2)21(5)10-14-17-18-19-23(14)11-15(24)20(4)8-9-22-7-6-16-13(22)3/h6-7,12H,8-11H2,1-5H3
• InChIKey: QIYINNLBSPYTRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7776394
• LogD (pH = 7.4): -1.0056595
• Log P: -0.71095765
• 摩尔折射率: 104.6531 cm^3
• 极化性: 34.753494 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.17
• LOG S: -0.25
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7