2-{3-[(4-methylpiperazin-1-yl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}propanoic acid

• ChemBase编号: 582379
• 分子式: C11H19N5O3
• 平均质量: 269.30026
• 单一同位素质量: 269.14878949
• SMILES: n1(c(n[nH]c1=O)CN1CCN(CC1)C)C(C(=O)O)C
• Canonical SMILES: CC(n1c(CN2CCN(CC2)C)n[nH]c1=O)C(=O)O
• InChI: InChI=1S/C11H19N5O3/c1-8(10(17)18)16-9(12-13-11(16)19)7-15-5-3-14(2)4-6-15/h8H,3-7H2,1-2H3,(H,13,19)(H,17,18)
• InChIKey: XZUMMWQVOGDPHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-methylpiperazin-1-yl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}propanoic acid
• IUPAC传统名: 2-{3-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1H-1,2,4-triazol-4-yl}propanoic acid
• 别名: 2-{3-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.36533
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.279923
• LogD (pH = 7.4): -3.3606434
• Log P: -3.280736
• 摩尔折射率: 68.1199 cm^3
• 极化性: 26.275875 Å^3
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.25
• LOG S: -0.55
• 极化表面积: 94.46 Å^2
• 可自由旋转的化学键: 4