2-[2-(methylsulfanyl)phenyl]-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetic acid

• ChemBase编号: 356616
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: c1(C(=O)N2CCN(C(c3c(SC)cccc3)C(=O)O)CC2)nc[nH]n1
• Canonical SMILES: CSc1ccccc1C(N1CCN(CC1)C(=O)c1nc[nH]n1)C(=O)O
• InChI: InChI=1S/C16H19N5O3S/c1-25-12-5-3-2-4-11(12)13(16(23)24)20-6-8-21(9-7-20)15(22)14-17-10-18-19-14/h2-5,10,13H,6-9H2,1H3,(H,23,24)(H,17,18,19)
• InChIKey: MMFNTXQADWLCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(methylsulfanyl)phenyl]-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetic acid
• IUPAC传统名: [2-(methylsulfanyl)phenyl][4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetic acid
• 别名: [2-(methylthio)phenyl][4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.8669544
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3895897
• LogD (pH = 7.4): -1.7997608
• Log P: -1.3796154
• 摩尔折射率: 96.7037 cm^3
• 极化性: 36.003345 Å^3
• 极化表面积: 102.42 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: 6
• 质子供体: 2
• Log P: 0.54
• LOG S: -4.37
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 5