2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 450705
• 分子式: C10H15F3N6O
• 平均质量: 292.2609096
• 单一同位素质量: 292.12594379
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCC(F)(F)F
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCC(F)(F)F
• InChI: InChI=1S/C10H15F3N6O/c11-10(12,13)7-14-9(20)6-19-8(15-16-17-19)5-18-3-1-2-4-18/h1-7H2,(H,14,20)
• InChIKey: ZQTOQRDXSWWKNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: 2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• 别名: 2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.364272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2732573
• LogD (pH = 7.4): -0.41765746
• Log P: -0.37711462
• 摩尔折射率: 77.1989 cm^3
• 极化性: 23.58576 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -1.49
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5