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

• ChemBase编号: 725961
• 分子式: C19H18FN5O3
• 平均质量: 383.3763232
• 单一同位素质量: 383.13936768
• SMILES: c12c(nn(c1CCN(C(=O)c1c(n[nH]c1)c1cc(F)ccc1)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1c[nH]nc1c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C19H18FN5O3/c1-2-25-15-6-7-24(10-14(15)17(23-25)19(27)28)18(26)13-9-21-22-16(13)11-4-3-5-12(20)8-11/h3-5,8-9H,2,6-7,10H2,1H3,(H,21,22)(H,27,28)
• InChIKey: AJPRCCJFLQYZEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1374865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30626038
• LogD (pH = 7.4): -1.4220672
• Log P: 1.9366914
• 摩尔折射率: 112.0441 cm^3
• 极化性: 37.78684 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: 0.43
• LOG S: -2.36
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4