5-(2,6-difluoro-3-methylbenzoyl)-2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 467783
• 分子式: C21H19F2N3O2
• 平均质量: 383.3912664
• 单一同位素质量: 383.1445333
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)c1c(c(ccc1F)C)F)C2
• Canonical SMILES: COc1cccc(c1)c1[nH]c2c(n1)CN(CC2)C(=O)c1c(F)ccc(c1F)C
• InChI: InChI=1S/C21H19F2N3O2/c1-12-6-7-15(22)18(19(12)23)21(27)26-9-8-16-17(11-26)25-20(24-16)13-4-3-5-14(10-13)28-2/h3-7,10H,8-9,11H2,1-2H3,(H,24,25)
• InChIKey: YHZLJWDTJNEKIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluoro-3-methylbenzoyl)-2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(2,6-difluoro-3-methylbenzoyl)-2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(2,6-difluoro-3-methylbenzoyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.679023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1395617
• LogD (pH = 7.4): 3.3522239
• Log P: 3.3558257
• 摩尔折射率: 112.3113 cm^3
• 极化性: 38.267227 Å^3
• 极化表面积: 58.22 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: 1.91
• LOG S: -3.63
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3