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

• ChemBase编号: 603722
• 分子式: C19H21F2N5O
• 平均质量: 373.3997464
• 单一同位素质量: 373.17141676
• SMILES: c1(nc2c([nH]1)CCN(Cc1c(nn(c1)CCO)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: OCCn1nc(c(c1)CN1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F)C
• InChI: InChI=1S/C19H21F2N5O/c1-12-13(10-26(24-12)6-7-27)9-25-5-4-17-18(11-25)23-19(22-17)15-3-2-14(20)8-16(15)21/h2-3,8,10,27H,4-7,9,11H2,1H3,(H,22,23)
• InChIKey: MALDSTRUFODFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 11.794175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17146699
• LogD (pH = 7.4): 1.322648
• Log P: 1.512608
• 摩尔折射率: 120.265 cm^3
• 极化性: 37.24174 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.83
• LOG S: -1.62
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5