4-(4-methylphenyl)-3-[(propan-2-yloxy)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 517898
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: n1(c(=O)[nH]nc1COC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(OCc1n[nH]c(=O)n1c1ccc(cc1)C)C
• InChI: InChI=1S/C13H17N3O2/c1-9(2)18-8-12-14-15-13(17)16(12)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3,(H,15,17)
• InChIKey: YSKHSDFXOWQHLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenyl)-3-[(propan-2-yloxy)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(isopropoxymethyl)-4-(4-methylphenyl)-2H-1,2,4-triazol-3-one
• 别名: 5-(isopropoxymethyl)-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.796203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4342558
• LogD (pH = 7.4): 2.418668
• Log P: 2.434459
• 摩尔折射率: 68.5019 cm^3
• 极化性: 26.168581 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: 2.64
• LOG S: -3.26
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4