2-hydroxy-4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}quinoline-6-sulfonamide

• ChemBase编号: 758689
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: S(=O)(=O)(c1cc2c(nc(cc2C)O)cc1)NCc1nn2c(c1)CNCC2
• Canonical SMILES: Oc1cc(C)c2c(n1)ccc(c2)S(=O)(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H19N5O3S/c1-11-6-17(23)20-16-3-2-14(8-15(11)16)26(24,25)19-9-12-7-13-10-18-4-5-22(13)21-12/h2-3,6-8,18-19H,4-5,9-10H2,1H3,(H,20,23)
• InChIKey: ICAFHAVXYPZCMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.126605
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7883883
• LogD (pH = 7.4): 0.8790016
• Log P: 1.3055509
• 摩尔折射率: 108.5198 cm^3
• 极化性: 39.07362 Å^3
• 极化表面积: 109.14 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: 0.33
• LOG S: -1.2
• 极化表面积: 109.14 Å^2
• 可自由旋转的化学键: 3