2-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2,3,4-tetrahydroquinoline-6-sulfonamide

• ChemBase编号: 362176
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: S(=O)(=O)(c1cc2c(NC(=O)CC2)cc1)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)S(=O)(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H19N5O3S/c22-16-4-1-11-7-14(2-3-15(11)19-16)25(23,24)18-9-12-8-13-10-17-5-6-21(13)20-12/h2-3,7-8,17-18H,1,4-6,9-10H2,(H,19,22)
• InChIKey: NPOWUJGIDIBCEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2,3,4-tetrahydroquinoline-6-sulfonamide
• IUPAC传统名: 2-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,4-dihydro-1H-quinoline-6-sulfonamide
• 别名: 2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.173725
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2068224
• LogD (pH = 7.4): -0.53947514
• Log P: -0.11304424
• 摩尔折射率: 105.3908 cm^3
• 极化性: 36.13148 Å^3
• 极化表面积: 105.12 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: 5
• 质子供体: 3
• Log P: -0.34
• LOG S: -2.85
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 3