N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyridine-3-sulfonamide

• ChemBase编号: 385566
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: S(=O)(=O)(c1cnccc1)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNS(=O)(=O)c1cccnc1)C
• InChI: InChI=1S/C16H23N5O2S/c1-13(2)11-20-6-7-21-15(12-20)8-14(19-21)9-18-24(22,23)16-4-3-5-17-10-16/h3-5,8,10,13,18H,6-7,9,11-12H2,1-2H3
• InChIKey: HXGWTEZESQYCTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyridine-3-sulfonamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyridine-3-sulfonamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]pyridine-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.464696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7535565
• LogD (pH = 7.4): 0.011420254
• Log P: 0.5923951
• 摩尔折射率: 104.1449 cm^3
• 极化性: 36.571484 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.24
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5