N-(2,2,2-trifluoroethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 337391
• 分子式: C9H12F3N5O
• 平均质量: 263.2196896
• 单一同位素质量: 263.09939469
• SMILES: c12n(nnn1)CCCCC2C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCC(F)(F)F
• InChI: InChI=1S/C9H12F3N5O/c10-9(11,12)5-13-8(18)6-3-1-2-4-17-7(6)14-15-16-17/h6H,1-5H2,(H,13,18)
• InChIKey: MAANYQMTQYBOSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2,2-trifluoroethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-(2,2,2-trifluoroethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 9.2792225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6983613
• LogD (pH = 7.4): 0.693381
• Log P: 0.6984253
• 摩尔折射率: 68.5333 cm^3
• 极化性: 20.224628 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.21
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3