4-(cyclohexylmethyl)-3-[hydroxy(phenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 746585
• 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)C(c1ccccc1)O)CC1CCCCC1
• Canonical SMILES: OC(c1n[nH]c(=O)n1CC1CCCCC1)c1ccccc1
• InChI: InChI=1S/C16H21N3O2/c20-14(13-9-5-2-6-10-13)15-17-18-16(21)19(15)11-12-7-3-1-4-8-12/h2,5-6,9-10,12,14,20H,1,3-4,7-8,11H2,(H,18,21)
• InChIKey: OCOMZSYPQFWWLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.48359
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8972406
• LogD (pH = 7.4): 2.8939836
• Log P: 2.8972824
• 摩尔折射率: 79.8674 cm^3
• 极化性: 30.975657 Å^3
• 极化表面积: 64.93 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: 2
• Log P: 2.74
• LOG S: -3.64
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4