1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 793434
• 分子式: C18H18F2N6O
• 平均质量: 372.3719264
• 单一同位素质量: 372.15101567
• SMILES: c1(nc2c([nH]1)CCN(C(=O)C(Cn1ncnc1)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)C(Cn1cncn1)C
• InChI: InChI=1S/C18H18F2N6O/c1-11(7-26-10-21-9-22-26)18(27)25-5-4-15-16(8-25)24-17(23-15)13-3-2-12(19)6-14(13)20/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,23,24)
• InChIKey: OVBVYQZEXCGASU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.272148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2231756
• LogD (pH = 7.4): 1.3400352
• Log P: 1.3418154
• 摩尔折射率: 116.9867 cm^3
• 极化性: 35.72204 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.55
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4