4-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one

• ChemBase编号: 538056
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: c12c(n[nH]c2CCN(C(=O)C2CN(C(=O)C2)CC(C)C)C1)c1cc(F)ccc1
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)F)C
• InChI: InChI=1S/C21H25FN4O2/c1-13(2)10-26-11-15(9-19(26)27)21(28)25-7-6-18-17(12-25)20(24-23-18)14-4-3-5-16(22)8-14/h3-5,8,13,15H,6-7,9-12H2,1-2H3,(H,23,24)
• InChIKey: HTZWGFVCRAWPCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 4-{[3-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-1-isobutylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.008056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8429754
• LogD (pH = 7.4): 1.8430532
• Log P: 1.8430543
• 摩尔折射率: 105.1784 cm^3
• 极化性: 40.797054 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.28
• LOG S: -3.95
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4