N-butyl-N-[(3-methylthiophen-2-yl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 714411
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N(Cc1c(ccs1)C)CCCC
• Canonical SMILES: CCCCN(C(=O)c1nnc2n1CCCC2)Cc1sccc1C
• InChI: InChI=1S/C17H24N4OS/c1-3-4-9-20(12-14-13(2)8-11-23-14)17(22)16-19-18-15-7-5-6-10-21(15)16/h8,11H,3-7,9-10,12H2,1-2H3
• InChIKey: DKUBWAXPJJOIAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(3-methylthiophen-2-yl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-butyl-N-[(3-methylthiophen-2-yl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-butyl-N-[(3-methyl-2-thienyl)methyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0627794
• LogD (pH = 7.4): 3.0628479
• Log P: 3.0628488
• 摩尔折射率: 94.829 cm^3
• 极化性: 34.82087 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.91
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6