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

• ChemBase编号: 494303
• 分子式: C10H17F3N6O
• 平均质量: 294.2767896
• 单一同位素质量: 294.14159385
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCC(F)(F)F
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCC(F)(F)F
• InChI: InChI=1S/C10H17F3N6O/c1-7(2)18(3)4-8-15-16-17-19(8)5-9(20)14-6-10(11,12)13/h7H,4-6H2,1-3H3,(H,14,20)
• InChIKey: WOGWWTPCZPCTIH-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-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.471551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0645648
• LogD (pH = 7.4): -0.06645357
• Log P: -0.009529099
• 摩尔折射率: 78.8253 cm^3
• 极化性: 24.266361 Å^3
• 极化表面积: 75.94 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: 0.48
• LOG S: -1.45
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5