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

• ChemBase编号: 397982
• 分子式: C15H17N5O4S
• 平均质量: 363.39158
• 单一同位素质量: 363.10012505
• SMILES: S(=O)(=O)(c1cc2NC(=O)COc2cc1)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)S(=O)(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H17N5O4S/c21-15-9-24-14-2-1-12(6-13(14)18-15)25(22,23)17-7-10-5-11-8-16-3-4-20(11)19-10/h1-2,5-6,16-17H,3-4,7-9H2,(H,18,21)
• InChIKey: KMXCXTLWNLLWOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.243737
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9688435
• LogD (pH = 7.4): -1.3014047
• Log P: -0.8750492
• 摩尔折射率: 102.03 cm^3
• 极化性: 35.02484 Å^3
• 极化表面积: 114.35 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: 6
• 质子供体: 3
• Log P: -1.53
• LOG S: -1.85
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 3