2-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 347145
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n(nnn1)C)c1c(C(=O)N(C(C)C)C(C)C)cccc1
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1nnnn1C)C(C)C)C
• InChI: InChI=1S/C15H21N5O/c1-10(2)20(11(3)4)15(21)13-9-7-6-8-12(13)14-16-17-18-19(14)5/h6-11H,1-5H3
• InChIKey: PGABMEFDRFCRBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: N,N-diisopropyl-2-(1-methyl-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N,N-diisopropyl-2-(1-methyl-1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2222402
• LogD (pH = 7.4): 2.2222404
• Log P: 2.2222404
• 摩尔折射率: 105.8428 cm^3
• 极化性: 31.3116 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.0
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4