1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 316034
• 分子式: C16H15ClF3N3O
• 平均质量: 357.7580096
• 单一同位素质量: 357.08557446
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)C(=O)CCC(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H15ClF3N3O/c17-11-3-1-10(2-4-11)15-21-12-6-8-23(9-13(12)22-15)14(24)5-7-16(18,19)20/h1-4H,5-9H2,(H,21,22)
• InChIKey: XUUOHSVSXMGCPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4,4,4-trifluorobutan-1-one
• 别名: 2-(4-chlorophenyl)-5-(4,4,4-trifluorobutanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736886
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.564421
• LogD (pH = 7.4): 2.7957907
• Log P: 2.799808
• 摩尔折射率: 94.5196 cm^3
• 极化性: 31.955318 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: 2.85
• LOG S: -4.24
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4