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

• ChemBase编号: 864336
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1(c(n[nH]c1=O)C(n1nccc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)[nH]nc1C(n1cccn1)C
• InChI: InChI=1S/C15H17N5O2/c1-11(20-9-3-8-16-20)14-17-18-15(21)19(14)10-12-4-6-13(22-2)7-5-12/h3-9,11H,10H2,1-2H3,(H,18,21)
• InChIKey: GPBMAFWQJSGOMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.701388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9016851
• LogD (pH = 7.4): 1.899816
• Log P: 1.9018186
• 摩尔折射率: 92.0343 cm^3
• 极化性: 30.819853 Å^3
• 极化表面积: 71.75 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.8
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5