N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 626716
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N(C1CCCCC1)CCSCC
• Canonical SMILES: CCSCCN(C(=O)c1nnc2n1CCCC2)C1CCCCC1
• InChI: InChI=1S/C17H28N4OS/c1-2-23-13-12-20(14-8-4-3-5-9-14)17(22)16-19-18-15-10-6-7-11-21(15)16/h14H,2-13H2,1H3
• InChIKey: BHRUTJPQZQTMNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-cyclohexyl-N-[2-(ethylthio)ethyl]-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): 2.432774
• LogD (pH = 7.4): 2.4328427
• Log P: 2.4328434
• 摩尔折射率: 97.3496 cm^3
• 极化性: 36.34512 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: 2.22
• LOG S: -3.55
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6