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

• ChemBase编号: 792667
• 分子式: C16H28N8O
• 平均质量: 348.44652
• 单一同位素质量: 348.23860756
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C16H28N8O/c1-12(2)21(5)10-15-18-19-20-24(15)11-16(25)23(13(3)4)9-14-7-17-22(6)8-14/h7-8,12-13H,9-11H2,1-6H3
• InChIKey: XVBLNTNBYXCLTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8703049
• LogD (pH = 7.4): 0.13141136
• Log P: 0.18476689
• 摩尔折射率: 120.9553 cm^3
• 极化性: 36.575645 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: 0.28
• LOG S: -0.14
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 6