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

• ChemBase编号: 629747
• 分子式: C19H21F2N5O
• 平均质量: 373.3997464
• 单一同位素质量: 373.17141676
• SMILES: c1(C2N(Cc3n(ccn3)CC)CCc3c2nc[nH]3)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C1N(CCc2c1nc[nH]2)Cc1nccn1CC
• InChI: InChI=1S/C19H21F2N5O/c1-3-25-9-7-22-15(25)10-26-8-6-13-18(24-11-23-13)19(26)12-4-5-14(27-2)17(21)16(12)20/h4-5,7,9,11,19H,3,6,8,10H2,1-2H3,(H,23,24)
• InChIKey: RRWIHSWJKLMQHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.637993
• LogD (pH = 7.4): 1.8714367
• Log P: 1.9326482
• 摩尔折射率: 98.1244 cm^3
• 极化性: 36.727894 Å^3
• 极化表面积: 58.97 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: 1
• Log P: 1.53
• LOG S: -2.22
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5