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

• ChemBase编号: 560066
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: N1(C(c2c([nH]cn2)CC1)c1c(ccc(c1)F)OC)Cc1n(ccn1)C
• Canonical SMILES: COc1ccc(cc1C1N(CCc2c1nc[nH]2)Cc1nccn1C)F
• InChI: InChI=1S/C18H20FN5O/c1-23-8-6-20-16(23)10-24-7-5-14-17(22-11-21-14)18(24)13-9-12(19)3-4-15(13)25-2/h3-4,6,8-9,11,18H,5,7,10H2,1-2H3,(H,21,22)
• InChIKey: RFKDRWMMQQQJDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(5-fluoro-2-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-methyl-1H-imidazole
• IUPAC传统名: 2-{[4-(5-fluoro-2-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-methylimidazole
• 别名: 4-(5-fluoro-2-methoxyphenyl)-5-[(1-methyl-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: 12.937758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13038366
• LogD (pH = 7.4): 1.3723859
• Log P: 1.4331383
• 摩尔折射率: 93.1594 cm^3
• 极化性: 35.17555 Å^3
• 极化表面积: 58.97 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: 1
• Log P: 1.11
• LOG S: -1.63
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4