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

• ChemBase编号: 627483
• 分子式: C17H28N6O2S
• 平均质量: 380.50822
• 单一同位素质量: 380.19944517
• SMILES: c1(S(=O)(=O)NCc2nn3c(c2)CN(CC3)CC(C)C)c(nn(c1C)C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNS(=O)(=O)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H28N6O2S/c1-12(2)10-22-6-7-23-16(11-22)8-15(20-23)9-18-26(24,25)17-13(3)19-21(5)14(17)4/h8,12,18H,6-7,9-11H2,1-5H3
• InChIKey: FSGPOYGSAPSWSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.318231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7769293
• LogD (pH = 7.4): -0.013229211
• Log P: 0.53038466
• 摩尔折射率: 124.9464 cm^3
• 极化性: 39.590363 Å^3
• 极化表面积: 85.05 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: 0.95
• LOG S: -1.78
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5