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

• ChemBase编号: 462989
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: c12c(n[nH]c2CCN(C(=O)C2CN(C(=O)C2)CCOC)C1)c1ccc(cc1)F
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O3/c1-28-9-8-24-11-14(10-18(24)26)20(27)25-7-6-17-16(12-25)19(23-22-17)13-2-4-15(21)5-3-13/h2-5,14H,6-12H2,1H3,(H,22,23)
• InChIKey: WUVOCIAZXKOISR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.092852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55167603
• LogD (pH = 7.4): 0.5517743
• Log P: 0.55177563
• 摩尔折射率: 102.4777 cm^3
• 极化性: 39.67129 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.93
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5