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

• ChemBase编号: 521809
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12c(n[nH]c2)CCN(C(=O)CC2N(Cc3cc(OC)ccc3)CCNC2=O)C1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C20H25N5O3/c1-28-16-4-2-3-14(9-16)12-24-8-6-21-20(27)18(24)10-19(26)25-7-5-17-15(13-25)11-22-23-17/h2-4,9,11,18H,5-8,10,12-13H2,1H3,(H,21,27)(H,22,23)
• InChIKey: UCIOYXNQMVEYRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]-3-(2-oxo-2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperazin-2-one
• 别名: 4-(3-methoxybenzyl)-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: 13.426933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5771795
• LogD (pH = 7.4): 0.123039246
• Log P: 0.14589402
• 摩尔折射率: 105.0751 cm^3
• 极化性: 40.165306 Å^3
• 极化表面积: 90.56 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: 5
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.98
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5