2-(naphthalen-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}ethane-1-sulfonamide

• ChemBase编号: 835654
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CNCC2)CCc1c2c(ccc1)cccc2
• Canonical SMILES: O=S(=O)(NCc1nn2c(c1)CNCC2)CCc1cccc2c1cccc2
• InChI: InChI=1S/C19H22N4O2S/c24-26(25,21-13-17-12-18-14-20-9-10-23(18)22-17)11-8-16-6-3-5-15-4-1-2-7-19(15)16/h1-7,12,20-21H,8-11,13-14H2
• InChIKey: HPYJUCQBIVAIEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(naphthalen-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}ethane-1-sulfonamide
• IUPAC传统名: 2-(naphthalen-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}ethanesulfonamide
• 别名: 2-(1-naphthyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.772913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7097714
• LogD (pH = 7.4): 0.9564373
• Log P: 1.3838569
• 摩尔折射率: 113.0555 cm^3
• 极化性: 41.300407 Å^3
• 极化表面积: 76.02 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: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.04
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5