2-chloro-5-{[4-(4-fluoro-3-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine

• ChemBase编号: 525104
• 分子式: C19H18ClFN4
• 平均质量: 356.8244232
• 单一同位素质量: 356.1204025
• SMILES: c12C(N(Cc3cnc(Cl)cc3)CCc1[nH]cn2)c1cc(c(cc1)F)C
• Canonical SMILES: Clc1ccc(cn1)CN1CCc2c(C1c1ccc(c(c1)C)F)nc[nH]2
• InChI: InChI=1S/C19H18ClFN4/c1-12-8-14(3-4-15(12)21)19-18-16(23-11-24-18)6-7-25(19)10-13-2-5-17(20)22-9-13/h2-5,8-9,11,19H,6-7,10H2,1H3,(H,23,24)
• InChIKey: OZIXWFVFLQZIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-{[4-(4-fluoro-3-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 2-chloro-5-{[4-(4-fluoro-3-methylphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• 别名: 5-[(6-chloropyridin-3-yl)methyl]-4-(4-fluoro-3-methylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.938952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.616745
• LogD (pH = 7.4): 3.4752634
• Log P: 3.532408
• 摩尔折射率: 98.2681 cm^3
• 极化性: 36.864162 Å^3
• 极化表面积: 44.81 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: 2.13
• LOG S: -3.62
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3