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

• ChemBase编号: 672502
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C18H25N5OS/c1-25-16-7-4-5-14(11-16)12-20-18(24)17-13-23(22-21-17)10-8-15-6-2-3-9-19-15/h4-5,7,11,13,15,19H,2-3,6,8-10,12H2,1H3,(H,20,24)
• InChIKey: MYRVPKCLPYASTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.716901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.79422414
• LogD (pH = 7.4): -0.37745592
• Log P: 2.2688632
• 摩尔折射率: 113.695 cm^3
• 极化性: 39.029263 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.35
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7