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

• ChemBase编号: 435680
• 分子式: C21H24FN5
• 平均质量: 365.4471632
• 单一同位素质量: 365.20157401
• SMILES: c1(C2N(Cc3c(c(c(cc3)C)F)C)CCc3c2nc[nH]3)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)C1N(CCc2c1nc[nH]2)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C21H24FN5/c1-4-8-27-12-17(10-25-27)21-20-18(23-13-24-20)7-9-26(21)11-16-6-5-14(2)19(22)15(16)3/h4-6,10,12-13,21H,1,7-9,11H2,2-3H3,(H,23,24)
• InChIKey: RVIJNZBHMUXYDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(3-fluoro-2,4-dimethylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-(prop-2-en-1-yl)-1H-pyrazole
• IUPAC传统名: 4-{5-[(3-fluoro-2,4-dimethylphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-(prop-2-en-1-yl)pyrazole
• 别名: 4-(1-allyl-1H-pyrazol-4-yl)-5-(3-fluoro-2,4-dimethylbenzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.937703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6804643
• LogD (pH = 7.4): 3.5411375
• Log P: 3.5983896
• 摩尔折射率: 117.6662 cm^3
• 极化性: 39.677425 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: 2.19
• LOG S: -2.73
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5