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

• ChemBase编号: 370426
• 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)c2cc(F)ccc2)C1)C(C)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C19H20FN5O/c1-11(2)17-15-10-25(7-6-16(15)22-24-17)19(26)14-9-21-23-18(14)12-4-3-5-13(20)8-12/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: SVLYTWBYNLRMNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.526007
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8854241
• LogD (pH = 7.4): 2.8856087
• Log P: 2.8859375
• 摩尔折射率: 98.9882 cm^3
• 极化性: 37.21992 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.41
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3