N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 378506
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)c1nnc2n1CCCC2)C1CC1
• InChI: InChI=1S/C18H22N4OS/c1-24-15-9-5-13(6-10-15)12-22(14-7-8-14)18(23)17-20-19-16-4-2-3-11-21(16)17/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3
• InChIKey: WLXUOHVYCARDTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-cyclopropyl-N-[4-(methylthio)benzyl]-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): 2.4063594
• LogD (pH = 7.4): 2.4064279
• Log P: 2.4064286
• 摩尔折射率: 98.9944 cm^3
• 极化性: 36.703648 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.13
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5