1-[(4-fluorophenyl)methyl]-5-[2-(pyrrolidin-1-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 767516
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: c12c(nn(c1CCN(C2)C(=O)CN1CCCC1)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)CN1CCCC1)C(=O)O
• InChI: InChI=1S/C20H23FN4O3/c21-15-5-3-14(4-6-15)11-25-17-7-10-24(12-16(17)19(22-25)20(27)28)18(26)13-23-8-1-2-9-23/h3-6H,1-2,7-13H2,(H,27,28)
• InChIKey: HYPNFHWAARRIEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-[2-(pyrrolidin-1-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-[2-(pyrrolidin-1-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(4-fluorobenzyl)-5-(pyrrolidin-1-ylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0471141
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.22071
• LogD (pH = 7.4): -1.330014
• Log P: -1.2222787
• 摩尔折射率: 113.756 cm^3
• 极化性: 38.40994 Å^3
• 极化表面积: 78.67 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.25
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5