1-(4-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 368206
• 分子式: C19H17F2N3OS
• 平均质量: 373.4195864
• 单一同位素质量: 373.10603962
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1cc(sc1)C(=O)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H17F2N3OS/c1-11(25)18-6-12(10-26-18)8-24-5-4-16-17(9-24)23-19(22-16)14-3-2-13(20)7-15(14)21/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,22,23)
• InChIKey: MZHXWLLMTPKCMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-thienyl)ethanone

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.69
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.6395583
• LogD (pH = 7.4): 3.1030195
• Log P: 3.1140087
• 摩尔折射率: 107.7705 cm^3
• 极化性: 36.852116 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
• Acid pKa: 11.793943
• 质子受体: 3