5-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 461844
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(nc1)c1ccc(cc1)F)C)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C18H18FN5O2/c1-22-16-6-7-23(11-15(16)17(21-22)18(25)26)9-12-8-20-24(10-12)14-4-2-13(19)3-5-14/h2-5,8,10H,6-7,9,11H2,1H3,(H,25,26)
• InChIKey: WZMYRWNDNITYOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0867856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6556459
• LogD (pH = 7.4): -0.856547
• Log P: -0.6561192
• 摩尔折射率: 106.8765 cm^3
• 极化性: 35.682903 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.53
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4