1-(2-{[methyl(propyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 406052
• 分子式: C15H24N8OS
• 平均质量: 364.46906
• 单一同位素质量: 364.17937843
• SMILES: c1(n(nnn1)C)SCC(=O)N1Cc2n(nc(c2)CN(CCC)C)CC1
• Canonical SMILES: CCCN(Cc1nn2c(c1)CN(CC2)C(=O)CSc1nnnn1C)C
• InChI: InChI=1S/C15H24N8OS/c1-4-5-20(2)9-12-8-13-10-22(6-7-23(13)17-12)14(24)11-25-15-16-18-19-21(15)3/h8H,4-7,9-11H2,1-3H3
• InChIKey: ZTLRCOAFLVJKNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[methyl(propyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-(2-{[methyl(propyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethanone
• 别名: N-methyl-N-[(5-{[(1-methyl-1H-tetrazol-5-yl)thio]acetyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-propanamine

理论计算性质

JChem

• Acid pKa: 18.660913
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9329447
• LogD (pH = 7.4): -0.21987471
• Log P: 0.27524614
• 摩尔折射率: 122.3322 cm^3
• 极化性: 37.10517 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.43
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7