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

• ChemBase编号: 738929
• 分子式: C17H17ClFN5
• 平均质量: 345.8017832
• 单一同位素质量: 345.11565147
• SMILES: C1(N(Cc2n(ccn2)C)CCc2c1nc[nH]2)c1c(F)cccc1Cl
• Canonical SMILES: Fc1cccc(c1C1N(CCc2c1nc[nH]2)Cc1nccn1C)Cl
• InChI: InChI=1S/C17H17ClFN5/c1-23-8-6-20-14(23)9-24-7-5-13-16(22-10-21-13)17(24)15-11(18)3-2-4-12(15)19/h2-4,6,8,10,17H,5,7,9H2,1H3,(H,21,22)
• InChIKey: XNJWCZRLBRFEGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-chloro-6-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-methyl-1H-imidazole
• IUPAC传统名: 2-{[4-(2-chloro-6-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-methylimidazole
• 别名: 4-(2-chloro-6-fluorophenyl)-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: 12.937022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8857007
• LogD (pH = 7.4): 2.1325204
• Log P: 2.1948543
• 摩尔折射率: 91.501 cm^3
• 极化性: 34.550278 Å^3
• 极化表面积: 49.74 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: 1.27
• LOG S: -1.8
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3