1-[(4-fluorophenyl)methyl]-5-(1H-imidazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 702434
• 分子式: C18H16FN5O3
• 平均质量: 369.3497432
• 单一同位素质量: 369.12371762
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]cnc1)C2)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)c1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C18H16FN5O3/c19-12-3-1-11(2-4-12)8-24-15-5-6-23(17(25)14-7-20-10-21-14)9-13(15)16(22-24)18(26)27/h1-4,7,10H,5-6,8-9H2,(H,20,21)(H,26,27)
• InChIKey: AQMSJIOEASRMIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(1H-imidazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-(3H-imidazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(4-fluorobenzyl)-5-(1H-imidazol-5-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1285844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3538878
• LogD (pH = 7.4): -1.9623858
• Log P: 0.075813085
• 摩尔折射率: 106.2888 cm^3
• 极化性: 34.68281 Å^3
• 极化表面积: 104.11 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: 2
• Log P: -0.03
• LOG S: -3.18
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4