6-[1-butyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-2-methyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase编号: 601377
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: n12c(=O)n(nc1CCC(c1nc(nn1CCCC)Cc1sccc1)C2)C
• Canonical SMILES: CCCCn1nc(nc1C1CCc2n(C1)c(=O)n(n2)C)Cc1cccs1
• InChI: InChI=1S/C18H24N6OS/c1-3-4-9-24-17(19-15(20-24)11-14-6-5-10-26-14)13-7-8-16-21-22(2)18(25)23(16)12-13/h5-6,10,13H,3-4,7-9,11-12H2,1-2H3
• InChIKey: BCBPTWFSVFFDBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-butyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-2-methyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC传统名: 6-[2-butyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• 别名: 6-[1-butyl-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]-2-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1784115
• LogD (pH = 7.4): 4.1784506
• Log P: 4.178451
• 摩尔折射率: 112.5835 cm^3
• 极化性: 38.097626 Å^3
• 极化表面积: 66.62 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: 0
• Log P: 0.56
• LOG S: -2.39
• 极化表面积: 70.53 Å^2
• 可自由旋转的化学键: 6