2-[N-(3-methylphenyl)methanesulfonamido]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase编号: 460344
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N(CC(=O)NCc1nn2c(c1)CNCC2)c1cc(ccc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1cccc(c1)C)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H23N5O3S/c1-13-4-3-5-15(8-13)22(26(2,24)25)12-17(23)19-10-14-9-16-11-18-6-7-21(16)20-14/h3-5,8-9,18H,6-7,10-12H2,1-2H3,(H,19,23)
• InChIKey: GDVMKFBVUZXYIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(3-methylphenyl)methanesulfonamido]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC传统名: 2-[N-(3-methylphenyl)methanesulfonamido]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• 别名: N~2~-(3-methylphenyl)-N~2~-(methylsulfonyl)-N~1~-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 13.276018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5761077
• LogD (pH = 7.4): -0.9077809
• Log P: -0.4811707
• 摩尔折射率: 109.6329 cm^3
• 极化性: 38.651592 Å^3
• 极化表面积: 96.33 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: 2
• Log P: -0.67
• LOG S: -2.69
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5