3-cyclohexyl-4-(2,5-dimethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 670967
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1(c(n[nH]c1=O)C1CCCCC1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1n1c(=O)[nH]nc1C1CCCCC1)OC
• InChI: InChI=1S/C16H21N3O3/c1-21-12-8-9-14(22-2)13(10-12)19-15(17-18-16(19)20)11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3,(H,18,20)
• InChIKey: FYVJAHUQZONFFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-4-(2,5-dimethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-cyclohexyl-4-(2,5-dimethoxyphenyl)-2H-1,2,4-triazol-3-one
• 别名: 5-cyclohexyl-4-(2,5-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.624954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1199057
• LogD (pH = 7.4): 3.1175508
• Log P: 3.1199358
• 摩尔折射率: 81.9685 cm^3
• 极化性: 31.715555 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.76
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 4