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

• ChemBase编号: 358452
• 分子式: C21H24FN5
• 平均质量: 365.4471632
• 单一同位素质量: 365.20157401
• SMILES: c1(c(n(nc1C)CC=C)C)CN1C(c2c([nH]cn2)CC1)c1cc(F)ccc1
• Canonical SMILES: C=CCn1nc(c(c1C)CN1CCc2c(C1c1cccc(c1)F)nc[nH]2)C
• InChI: InChI=1S/C21H24FN5/c1-4-9-27-15(3)18(14(2)25-27)12-26-10-8-19-20(24-13-23-19)21(26)16-6-5-7-17(22)11-16/h4-7,11,13,21H,1,8-10,12H2,2-3H3,(H,23,24)
• InChIKey: BNFPGPDZPTVHNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.980325
• LogD (pH = 7.4): 2.8448071
• Log P: 2.9024785
• 摩尔折射率: 117.325 cm^3
• 极化性: 39.669304 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