1-(2-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-oxoethyl)-3-butyl-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 628577
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C16H24N6O2S/c1-3-5-6-13-19-22(16(24)21(13)4-2)10-14(23)20-8-7-11-12(9-20)25-15(17)18-11/h3-10H2,1-2H3,(H2,17,18)
• InChIKey: QDJLVCHDCKWHCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-oxoethyl)-3-butyl-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(2-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-oxoethyl)-5-butyl-4-ethyl-1,2,4-triazol-3-one
• 别名: 2-[2-(2-amino-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl)-2-oxoethyl]-5-butyl-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.4798155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3674339
• LogD (pH = 7.4): 1.3927755
• Log P: 1.393109
• 摩尔折射率: 95.7473 cm^3
• 极化性: 36.098007 Å^3
• 极化表面积: 95.13 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: 1
• Log P: -0.14
• LOG S: -3.05
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 6