2-{3-[(3-chlorophenyl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 543637
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: n1(c(nc(n1)Cc1cc(Cl)ccc1)CN1CCN(CC1)CC)CC(=O)O
• Canonical SMILES: CCN1CCN(CC1)Cc1nc(nn1CC(=O)O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H24ClN5O2/c1-2-22-6-8-23(9-7-22)12-17-20-16(21-24(17)13-18(25)26)11-14-4-3-5-15(19)10-14/h3-5,10H,2,6-9,11-13H2,1H3,(H,25,26)
• InChIKey: PYWTZZYSSDUAGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3-chlorophenyl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-(3-chlorobenzyl)-5-[(4-ethylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3326159
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5716775
• LogD (pH = 7.4): -0.6293059
• Log P: -0.57189465
• 摩尔折射率: 113.0396 cm^3
• 极化性: 38.910233 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: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.74
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7