4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-oxo-2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperazin-2-one

• ChemBase编号: 564389
• 分子式: C20H24FN5O3
• 平均质量: 401.4346632
• 单一同位素质量: 401.18631787
• SMILES: c12c([nH]nc2)CCN(C(=O)CC2N(Cc3c(cc(cc3)OC)F)CCNC2=O)C1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C20H24FN5O3/c1-29-15-3-2-13(16(21)8-15)11-25-7-5-22-20(28)18(25)9-19(27)26-6-4-17-14(12-26)10-23-24-17/h2-3,8,10,18H,4-7,9,11-12H2,1H3,(H,22,28)(H,23,24)
• InChIKey: XMHNHURPSTVCEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-oxo-2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperazin-2-one
• IUPAC传统名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-oxo-2-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperazin-2-one
• 别名: 4-(2-fluoro-4-methoxybenzyl)-3-[2-oxo-2-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]-2-piperazinone

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.719187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2731716
• LogD (pH = 7.4): -0.053595316
• Log P: -0.049927805
• 摩尔折射率: 105.8572 cm^3
• 极化性: 39.882362 Å^3
• 极化表面积: 90.56 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -1.47
• 极化表面积: 90.56 Å^2