12-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

• ChemBase编号: 753051
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c12sc3c(c1CCNC2=O)cc(C(=O)N1CC(c2[nH]ncc2)CCC1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCNC(=O)c1s2)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C20H20N4O2S/c25-19-18-14(5-7-21-19)15-10-12(3-4-17(15)27-18)20(26)24-9-1-2-13(11-24)16-6-8-22-23-16/h3-4,6,8,10,13H,1-2,5,7,9,11H2,(H,21,25)(H,22,23)
• InChIKey: WRCBIGJRTLLHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• IUPAC传统名: 12-[3-(2H-pyrazol-3-yl)piperidine-1-carbonyl]-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• 别名: 6-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-3,4-dihydro[1]benzothieno[2,3-c]pyridin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 13.435474
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.852725
• LogD (pH = 7.4): 1.8528823
• Log P: 1.8528847
• 摩尔折射率: 105.6674 cm^3
• 极化性: 40.019676 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.47
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2