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

• ChemBase编号: 548519
• 分子式: C15H17N5O4S
• 平均质量: 363.39158
• 单一同位素质量: 363.10012505
• SMILES: S(=O)(=O)(c1cc2oc(=O)n(c2cc1)C)NCc1nn2c(c1)CNCC2
• Canonical SMILES: Cn1c(=O)oc2c1ccc(c2)S(=O)(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H17N5O4S/c1-19-13-3-2-12(7-14(13)24-15(19)21)25(22,23)17-8-10-6-11-9-16-4-5-20(11)18-10/h2-3,6-7,16-17H,4-5,8-9H2,1H3
• InChIKey: PTVHNZDGYYEXQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.905222
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5276752
• LogD (pH = 7.4): -0.8608722
• Log P: -0.4339704
• 摩尔折射率: 100.585 cm^3
• 极化性: 35.01726 Å^3
• 极化表面积: 105.56 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: 2
• Log P: -0.75
• LOG S: -1.51
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 3