4,4,4-trifluoro-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]butan-1-one

• ChemBase编号: 350590
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CCC(F)(F)F)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H18F3N3O/c1-10-4-5-11-12(9-10)21-15(20-11)13-3-2-8-22(13)14(23)6-7-16(17,18)19/h4-5,9,13H,2-3,6-8H2,1H3,(H,20,21)
• InChIKey: JTSLRXFMJANEMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]butan-1-one
• 别名: 6-methyl-2-[1-(4,4,4-trifluorobutanoyl)-2-pyrrolidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603732
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8051004
• LogD (pH = 7.4): 2.9648654
• Log P: 2.9674027
• 摩尔折射率: 79.4481 cm^3
• 极化性: 30.812086 Å^3
• 极化表面积: 48.99 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: 2.67
• LOG S: -3.85
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4