4-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-propyl-1H-pyrazole

• ChemBase编号: 717046
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(n[nH]c2)CCC)C1)c1c(F)cccc1
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C19H20FN5O/c1-2-5-16-13(10-21-22-16)19(26)25-9-8-17-14(11-25)18(24-23-17)12-6-3-4-7-15(12)20/h3-4,6-7,10H,2,5,8-9,11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: SBBACHZJERPSJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-propyl-1H-pyrazole
• IUPAC传统名: 4-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-propyl-1H-pyrazole
• 别名: 3-(2-fluorophenyl)-5-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.436919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7873368
• LogD (pH = 7.4): 2.787478
• Log P: 2.7875197
• 摩尔折射率: 99.0147 cm^3
• 极化性: 37.22434 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.24
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4