1-(4-fluorophenyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 400265
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)N1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C18H18FN5O/c1-11-17(12(2)24(22-11)14-5-3-13(19)4-6-14)18(25)23-8-7-15-16(9-23)21-10-20-15/h3-6,10H,7-9H2,1-2H3,(H,20,21)
• InChIKey: XVTVXSPYALPKRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.717981
• LogD (pH = 7.4): 1.2326883
• Log P: 1.2493533
• 摩尔折射率: 93.5918 cm^3
• 极化性: 34.646935 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.73
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2