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

• ChemBase编号: 856182
• 分子式: C18H17F2N5O
• 平均质量: 357.3572864
• 单一同位素质量: 357.14011663
• SMILES: c1(nc2c([nH]1)CCN(C(=O)Cn1nc(cc1)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C18H17F2N5O/c1-11-4-7-25(23-11)10-17(26)24-6-5-15-16(9-24)22-18(21-15)13-3-2-12(19)8-14(13)20/h2-4,7-8H,5-6,9-10H2,1H3,(H,21,22)
• InChIKey: CZDMKMFMYLYAFI-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-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 2-(2,4-difluorophenyl)-5-[(3-methyl-1H-pyrazol-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.272138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2604264
• LogD (pH = 7.4): 1.3779179
• Log P: 1.3797061
• 摩尔折射率: 113.1302 cm^3
• 极化性: 34.653828 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.32
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3