2-{3-[(2,6-dichlorophenyl)methyl]-5-(pyrrolidin-3-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 734815
• 分子式: C15H16Cl2N4O2
• 平均质量: 355.21914
• 单一同位素质量: 354.06503113
• SMILES: n1(c(nc(n1)Cc1c(Cl)cccc1Cl)C1CNCC1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1C1CNCC1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H16Cl2N4O2/c16-11-2-1-3-12(17)10(11)6-13-19-15(9-4-5-18-7-9)21(20-13)8-14(22)23/h1-3,9,18H,4-8H2,(H,22,23)
• InChIKey: NRIXGOOWBQAFIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2,6-dichlorophenyl)methyl]-5-(pyrrolidin-3-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-[(2,6-dichlorophenyl)methyl]-5-(pyrrolidin-3-yl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [3-(2,6-dichlorobenzyl)-5-pyrrolidin-3-yl-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.2744684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.06586016
• LogD (pH = 7.4): -0.06409229
• Log P: -0.06395157
• 摩尔折射率: 99.2933 cm^3
• 极化性: 33.744255 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -5.63
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5