3-[1-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 610422
• 分子式: C10H13N7OS
• 平均质量: 279.32152
• 单一同位素质量: 279.09022907
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C10H13N7OS/c1-4-6-8(17(3)16-4)13-10(19-6)11-5(2)7-12-9(18)15-14-7/h5H,1-3H3,(H,11,13)(H2,12,14,15,18)
• InChIKey: FQCUHWJRNGLLFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{1-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.382916
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5499743
• LogD (pH = 7.4): 0.5113806
• Log P: 0.5509778
• 摩尔折射率: 81.5932 cm^3
• 极化性: 26.264551 Å^3
• 极化表面积: 96.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.1
• LOG S: -2.46
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 3