2-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,2,3,4-tetrahydroquinoline-6-sulfonamide

• ChemBase编号: 754464
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(c1cc2c(NC(=O)CC2)cc1)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)S(=O)(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H21N5O3S/c23-17-5-2-12-8-15(3-4-16(12)20-17)26(24,25)19-10-13-9-14-11-18-6-1-7-22(14)21-13/h3-4,8-9,18-19H,1-2,5-7,10-11H2,(H,20,23)
• InChIKey: NQQPPJLRYYVNLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,2,3,4-tetrahydroquinoline-6-sulfonamide
• IUPAC传统名: 2-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,4-dihydro-1H-quinoline-6-sulfonamide
• 别名: 2-oxo-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.184937
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9374413
• LogD (pH = 7.4): -1.3087157
• Log P: -0.23290925
• 摩尔折射率: 110.2562 cm^3
• 极化性: 37.96343 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: 0.05
• LOG S: -3.29
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 3