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

• ChemBase编号: 722219
• 分子式: C14H20N6OS2
• 平均质量: 352.4782
• 单一同位素质量: 352.11400129
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCCSc1sc(nn1)C
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCCSc1nnc(s1)C
• InChI: InChI=1S/C14H20N6OS2/c1-10-17-18-14(23-10)22-7-5-16-13(21)3-2-11-8-12-9-15-4-6-20(12)19-11/h8,15H,2-7,9H2,1H3,(H,16,21)
• InChIKey: ZJKXIXGNOWXZBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-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: 14.803715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.278825
• LogD (pH = 7.4): -0.6050025
• Log P: -0.16648935
• 摩尔折射率: 104.6179 cm^3
• 极化性: 35.2057 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.77
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7