1-[2-({[4-(methylsulfanyl)phenyl]methyl}amino)ethyl]-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 459656
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(nnn(c1)CCNCc1ccc(SC)cc1)C(=O)NCc1ncccc1
• Canonical SMILES: CSc1ccc(cc1)CNCCn1nnc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H22N6OS/c1-27-17-7-5-15(6-8-17)12-20-10-11-25-14-18(23-24-25)19(26)22-13-16-4-2-3-9-21-16/h2-9,14,20H,10-13H2,1H3,(H,22,26)
• InChIKey: WCUAIRMMPRAFTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[4-(methylsulfanyl)phenyl]methyl}amino)ethyl]-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-({[4-(methylsulfanyl)phenyl]methyl}amino)ethyl]-N-(pyridin-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-{[4-(methylthio)benzyl]amino}ethyl)-N-(2-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.578375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9564173
• LogD (pH = 7.4): 0.5906943
• Log P: 2.056956
• 摩尔折射率: 118.9509 cm^3
• 极化性: 41.084923 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.43
• LOG S: -4.51
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 8