4-[(4-fluorophenyl)methyl]-3-(2-oxo-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperazin-2-one

• ChemBase编号: 846593
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c12c(n[nH]c2)CCN(C(=O)CC2N(Cc3ccc(F)cc3)CCNC2=O)C1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)c[nH]n2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H22FN5O2/c20-15-3-1-13(2-4-15)11-24-8-6-21-19(27)17(24)9-18(26)25-7-5-16-14(12-25)10-22-23-16/h1-4,10,17H,5-9,11-12H2,(H,21,27)(H,22,23)
• InChIKey: FVCADVVBEMCVLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(2-oxo-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperazin-2-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-(2-oxo-2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperazin-2-one
• 别名: 4-(4-fluorobenzyl)-3-[2-oxo-2-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.126445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.04715002
• LogD (pH = 7.4): 0.43483624
• Log P: 0.44626722
• 摩尔折射率: 98.8283 cm^3
• 极化性: 37.33756 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: -0.24
• LOG S: -3.01
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4