methyl[(3-methylthiophen-2-yl)methyl]{[5-(propane-1-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine

• ChemBase编号: 686877
• 分子式: C17H26N4O2S2
• 平均质量: 382.54394
• 单一同位素质量: 382.14971809
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN(Cc2c(ccs2)C)C)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCn2c(C1)cc(n2)CN(Cc1sccc1C)C
• InChI: InChI=1S/C17H26N4O2S2/c1-4-9-25(22,23)20-6-7-21-16(12-20)10-15(18-21)11-19(3)13-17-14(2)5-8-24-17/h5,8,10H,4,6-7,9,11-13H2,1-3H3
• InChIKey: GGAWFRJXTMVYFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylthiophen-2-yl)methyl]{[5-(propane-1-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• IUPAC传统名: methyl[(3-methylthiophen-2-yl)methyl]{[5-(propane-1-sulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• 别名: N-methyl-1-(3-methyl-2-thienyl)-N-{[5-(propylsulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3221708
• LogD (pH = 7.4): 1.8080611
• Log P: 2.0180762
• 摩尔折射率: 113.2454 cm^3
• 极化性: 39.842304 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.85
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6