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

• ChemBase编号: 841407
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCC1CC1)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)CCC1CC1)C(=O)O
• InChI: InChI=1S/C20H22FN3O3/c21-15-6-3-14(4-7-15)11-24-17-9-10-23(18(25)8-5-13-1-2-13)12-16(17)19(22-24)20(26)27/h3-4,6-7,13H,1-2,5,8-12H2,(H,26,27)
• InChIKey: PZJJABATSZBLFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.131724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2824923
• LogD (pH = 7.4): -0.83262527
• Log P: 2.6241598
• 摩尔折射率: 109.3613 cm^3
• 极化性: 36.880527 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.73
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6