2-{5-[4-(4-methylpiperazin-1-yl)phenyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 654883
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n1(c(nc(n1)CCSC)c1ccc(N2CCN(CC2)C)cc1)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)c1ccc(cc1)N1CCN(CC1)C)CC(=O)O
• InChI: InChI=1S/C18H25N5O2S/c1-21-8-10-22(11-9-21)15-5-3-14(4-6-15)18-19-16(7-12-26-2)20-23(18)13-17(24)25/h3-6H,7-13H2,1-2H3,(H,24,25)
• InChIKey: ZMJDWADTSKTRDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(4-methylpiperazin-1-yl)phenyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[4-(4-methylpiperazin-1-yl)phenyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {5-[4-(4-methylpiperazin-1-yl)phenyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4899457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15527233
• LogD (pH = 7.4): -0.26001215
• Log P: -0.15656234
• 摩尔折射率: 127.506 cm^3
• 极化性: 40.362907 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.91
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7