12-(1H-pyrazol-4-yl)-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

• ChemBase编号: 717059
• 分子式: C14H11N3OS
• 平均质量: 269.32164
• 单一同位素质量: 269.06228299
• SMILES: c12sc3c(c1CCNC2=O)cc(c1c[nH]nc1)cc3
• Canonical SMILES: O=C1NCCc2c1sc1c2cc(cc1)c1c[nH]nc1
• InChI: InChI=1S/C14H11N3OS/c18-14-13-10(3-4-15-14)11-5-8(1-2-12(11)19-13)9-6-16-17-7-9/h1-2,5-7H,3-4H2,(H,15,18)(H,16,17)
• InChIKey: MBGZLAMMLSQLBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.027179
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0472414
• LogD (pH = 7.4): 2.0473232
• Log P: 2.0473242
• 摩尔折射率: 75.2905 cm^3
• 极化性: 30.060213 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.67
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1