N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 425733
• 分子式: C13H20N8OS
• 平均质量: 336.4159
• 单一同位素质量: 336.1480783
• SMILES: c1(n(nnn1)C)SCCNC(=O)CCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCCSc1nnnn1C
• InChI: InChI=1S/C13H20N8OS/c1-20-13(16-18-19-20)23-7-5-15-12(22)3-2-10-8-11-9-14-4-6-21(11)17-10/h8,14H,2-7,9H2,1H3,(H,15,22)
• InChIKey: LSKSZQZIFBHFED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.05707
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7974675
• LogD (pH = 7.4): -1.1236475
• Log P: -0.6851343
• 摩尔折射率: 112.3226 cm^3
• 极化性: 33.36734 Å^3
• 极化表面积: 102.55 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: 2
• Log P: -1.5
• LOG S: -1.68
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 7