4-{5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1H-pyrazole

• ChemBase编号: 337409
• 分子式: C17H17F2N5O
• 平均质量: 345.3465864
• 单一同位素质量: 345.14011663
• SMILES: c1(nc2c([nH]1)CCN(Cc1c(c(ccc1OC)F)F)C2)c1c[nH]nc1
• Canonical SMILES: COc1ccc(c(c1CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1)F)F
• InChI: InChI=1S/C17H17F2N5O/c1-25-15-3-2-12(18)16(19)11(15)8-24-5-4-13-14(9-24)23-17(22-13)10-6-20-21-7-10/h2-3,6-7H,4-5,8-9H2,1H3,(H,20,21)(H,22,23)
• InChIKey: RTVXZIBIQGPVAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1H-pyrazole
• IUPAC传统名: 4-{5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1H-pyrazole
• 别名: 5-(2,3-difluoro-6-methoxybenzyl)-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.576701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3930833
• LogD (pH = 7.4): 1.7816744
• Log P: 1.7899926
• 摩尔折射率: 100.6284 cm^3
• 极化性: 33.790215 Å^3
• 极化表面积: 69.83 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: 2
• Log P: 1.73
• LOG S: -2.19
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 4