2-[1-(3,3,3-trifluoro-2-methylpropyl)azetidin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 850712
• 分子式: C14H16F3N3
• 平均质量: 283.2921496
• 单一同位素质量: 283.12963219
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)CC(C(F)(F)F)C
• Canonical SMILES: CC(C(F)(F)F)CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H16F3N3/c1-9(14(15,16)17)6-20-7-10(8-20)13-18-11-4-2-3-5-12(11)19-13/h2-5,9-10H,6-8H2,1H3,(H,18,19)
• InChIKey: UPAJXXDVVZDCOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3,3,3-trifluoro-2-methylpropyl)azetidin-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(3,3,3-trifluoro-2-methylpropyl)azetidin-3-yl]-1H-1,3-benzodiazole
• 别名: 2-[1-(3,3,3-trifluoro-2-methylpropyl)azetidin-3-yl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.1534605
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9057089
• LogD (pH = 7.4): 2.5962148
• Log P: 2.876212
• 摩尔折射率: 70.1506 cm^3
• 极化性: 27.39386 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.68
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4