6-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide

• ChemBase编号: 463705
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c12sc3c(c1CCNC2=O)cc(C(=O)NCc1nn2c(c1)CNCC2)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCNC(=O)c1s2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H19N5O2S/c25-18(22-9-12-8-13-10-20-5-6-24(13)23-12)11-1-2-16-15(7-11)14-3-4-21-19(26)17(14)27-16/h1-2,7-8,20H,3-6,9-10H2,(H,21,26)(H,22,25)
• InChIKey: YFIIAQMKMGHPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide
• IUPAC传统名: 6-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide
• 别名: 1-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,2,3,4-tetrahydro[1]benzothieno[2,3-c]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9859085
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3840632
• LogD (pH = 7.4): 0.28426027
• Log P: 0.7108613
• 摩尔折射率: 114.5923 cm^3
• 极化性: 39.627106 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.7
• LOG S: -2.58
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 3