3-cyclohexyl-4-[(3-methoxyphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 724289
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1(c(n[nH]c1=O)C1CCCCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1c(=O)[nH]nc1C1CCCCC1
• InChI: InChI=1S/C16H21N3O2/c1-21-14-9-5-6-12(10-14)11-19-15(17-18-16(19)20)13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,18,20)
• InChIKey: KCVBVJLNCYCLER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-4-[(3-methoxyphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-cyclohexyl-4-[(3-methoxyphenyl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 5-cyclohexyl-4-(3-methoxybenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.499299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3441176
• LogD (pH = 7.4): 3.3438022
• Log P: 3.3441217
• 摩尔折射率: 80.3403 cm^3
• 极化性: 31.033735 Å^3
• 极化表面积: 53.93 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: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.59
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4