4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 429929
• 分子式: C18H17ClFN3O2
• 平均质量: 361.7978832
• 单一同位素质量: 361.0993327
• SMILES: c12C(N(Cc3occc3)CCc1[nH]cn2)c1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: COc1c(F)cc(cc1Cl)C1N(CCc2c1nc[nH]2)Cc1ccco1
• InChI: InChI=1S/C18H17ClFN3O2/c1-24-18-13(19)7-11(8-14(18)20)17-16-15(21-10-22-16)4-5-23(17)9-12-3-2-6-25-12/h2-3,6-8,10,17H,4-5,9H2,1H3,(H,21,22)
• InChIKey: SNVLGXWVQHAOMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-(2-furylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.9389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1567552
• LogD (pH = 7.4): 2.8754165
• Log P: 2.9190571
• 摩尔折射率: 93.1766 cm^3
• 极化性: 35.403362 Å^3
• 极化表面积: 54.29 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: 1.62
• LOG S: -3.22
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 4