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

• ChemBase编号: 540548
• 分子式: C15H16Cl2N4O3
• 平均质量: 371.21854
• 单一同位素质量: 370.05994575
• SMILES: n1(c(nc(n1)Cc1c(Cl)cccc1Cl)[C@@H](NC(=O)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1[C@@H](NC(=O)C)C)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H16Cl2N4O3/c1-8(18-9(2)22)15-19-13(20-21(15)7-14(23)24)6-10-11(16)4-3-5-12(10)17/h3-5,8H,6-7H2,1-2H3,(H,18,22)(H,23,24)/t8-/m0/s1
• InChIKey: KGPIPLAYCNBQJM-QMMMGPOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5286922
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3785336
• LogD (pH = 7.4): -1.062143
• Log P: 2.3466992
• 摩尔折射率: 100.9141 cm^3
• 极化性: 34.300594 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.32
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 6