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

• ChemBase编号: 348133
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: n1(c(n[nH]c1=O)C(OC)CC)Cc1c(C)cccc1
• Canonical SMILES: CCC(c1n[nH]c(=O)n1Cc1ccccc1C)OC
• InChI: InChI=1S/C14H19N3O2/c1-4-12(19-3)13-15-16-14(18)17(13)9-11-8-6-5-7-10(11)2/h5-8,12H,4,9H2,1-3H3,(H,16,18)
• InChIKey: VKDOSLSCOJGVQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.60393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8188457
• LogD (pH = 7.4): 2.8163743
• Log P: 2.8188772
• 摩尔折射率: 73.1874 cm^3
• 极化性: 28.021158 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.34
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5