3-({4-[5-(2-chlorophenyl)furan-2-yl]-1H-1,2,3-triazol-1-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 527605
• 分子式: C15H11ClN6O2
• 平均质量: 342.73984
• 单一同位素质量: 342.0632013
• SMILES: c1(nnn(c1)Cc1[nH]c(=O)[nH]n1)c1oc(c2c(Cl)cccc2)cc1
• Canonical SMILES: Clc1ccccc1c1ccc(o1)c1nnn(c1)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H11ClN6O2/c16-10-4-2-1-3-9(10)12-5-6-13(24-12)11-7-22(21-18-11)8-14-17-15(23)20-19-14/h1-7H,8H2,(H2,17,19,20,23)
• InChIKey: OCNUESUUCUHNPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[5-(2-chlorophenyl)furan-2-yl]-1H-1,2,3-triazol-1-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-({4-[5-(2-chlorophenyl)furan-2-yl]-1,2,3-triazol-1-yl}methyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-({4-[5-(2-chlorophenyl)-2-furyl]-1H-1,2,3-triazol-1-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.35387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.425732
• LogD (pH = 7.4): 2.3841155
• Log P: 2.426294
• 摩尔折射率: 96.8985 cm^3
• 极化性: 34.802864 Å^3
• 极化表面积: 97.34 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: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.18
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 4