2-{5-[(3-fluoro-2,4-dimethylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-propyl-1H-imidazole

• ChemBase编号: 709810
• 分子式: C21H26FN5
• 平均质量: 367.4630432
• 单一同位素质量: 367.21722408
• SMILES: C1(N(Cc2c(c(c(cc2)C)F)C)CCc2c1nc[nH]2)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1C1N(CCc2c1nc[nH]2)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C21H26FN5/c1-4-9-26-11-8-23-21(26)20-19-17(24-13-25-19)7-10-27(20)12-16-6-5-14(2)18(22)15(16)3/h5-6,8,11,13,20H,4,7,9-10,12H2,1-3H3,(H,24,25)
• InChIKey: XNRJSULNVAGUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3-fluoro-2,4-dimethylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-propyl-1H-imidazole
• IUPAC传统名: 2-{5-[(3-fluoro-2,4-dimethylphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-propylimidazole
• 别名: 5-(3-fluoro-2,4-dimethylbenzyl)-4-(1-propyl-1H-imidazol-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.902511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6889014
• LogD (pH = 7.4): 3.751119
• Log P: 3.801361
• 摩尔折射率: 106.2014 cm^3
• 极化性: 39.84823 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.17
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5