3-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide

• ChemBase编号: 843664
• 分子式: C15H16F2N4O
• 平均质量: 306.3105464
• 单一同位素质量: 306.12921759
• SMILES: c1(nc2c([nH]1)CCN(C2)CCC(=O)N)c1c(cc(cc1)F)F
• Canonical SMILES: NC(=O)CCN1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C15H16F2N4O/c16-9-1-2-10(11(17)7-9)15-19-12-3-5-21(6-4-14(18)22)8-13(12)20-15/h1-2,7H,3-6,8H2,(H2,18,22)(H,19,20)
• InChIKey: WTCBIGHFPOECIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide
• IUPAC传统名: 3-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide
• 别名: 3-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 11.794523
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6213081
• LogD (pH = 7.4): 0.17518532
• Log P: 0.82706016
• 摩尔折射率: 88.4714 cm^3
• 极化性: 29.768787 Å^3
• 极化表面积: 75.01 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: 3
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.79
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4