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

• ChemBase编号: 732281
• 分子式: C19H17ClN6O
• 平均质量: 380.83088
• 单一同位素质量: 380.11523687
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ccc(cc1)Cl)Cc1[nH]c(=O)[nH]n1
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1Cc1n[nH]c(=O)[nH]1)CCc1ccccc1
• InChI: InChI=1S/C19H17ClN6O/c20-14-7-9-15(10-8-14)26-18(12-17-22-19(27)24-23-17)21-16(25-26)11-6-13-4-2-1-3-5-13/h1-5,7-10H,6,11-12H2,(H2,22,23,24,27)
• InChIKey: JSMCQEZGEIFVOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.247119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.990724
• LogD (pH = 7.4): 4.936057
• Log P: 4.9914913
• 摩尔折射率: 103.6526 cm^3
• 极化性: 39.375538 Å^3
• 极化表面积: 84.2 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: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.54
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 6