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

• ChemBase编号: 766674
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1(c(=O)[nH]nc1CCn1nccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1c(n[nH]c1=O)CCn1cccn1
• InChI: InChI=1S/C15H17N5O2/c1-22-13-5-2-4-12(10-13)11-20-14(17-18-15(20)21)6-9-19-8-3-7-16-19/h2-5,7-8,10H,6,9,11H2,1H3,(H,18,21)
• InChIKey: RZVMIFWAKUVNRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.50426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5699289
• LogD (pH = 7.4): 1.5697497
• Log P: 1.5700672
• 摩尔折射率: 92.2398 cm^3
• 极化性: 30.74269 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.62
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 6