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

• ChemBase编号: 780719
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(n[nH]c2)CCN(C(=O)CC2N(Cc3ccc(cc3)C)CCNC2=O)C1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)c[nH]n2)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H25N5O2/c1-14-2-4-15(5-3-14)12-24-9-7-21-20(27)18(24)10-19(26)25-8-6-17-16(13-25)11-22-23-17/h2-5,11,18H,6-10,12-13H2,1H3,(H,21,27)(H,22,23)
• InChIKey: SFPRYYNTJZUISX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)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-methylphenyl)methyl]-3-(2-oxo-2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperazin-2-one
• 别名: 4-(4-methylbenzyl)-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: 13.498481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22179537
• LogD (pH = 7.4): 0.7656549
• Log P: 0.8169867
• 摩尔折射率: 103.6531 cm^3
• 极化性: 39.396 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: 0.16
• LOG S: -3.33
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4