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

• ChemBase编号: 374786
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(n(c(=O)[nH]n1)Cc1ccc(cc1)OC)c1n(nc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)[nH]nc1c1cc(nn1C)C
• InChI: InChI=1S/C15H17N5O2/c1-10-8-13(19(2)18-10)14-16-17-15(21)20(14)9-11-4-6-12(22-3)7-5-11/h4-8H,9H2,1-3H3,(H,17,21)
• InChIKey: GOTLORQORWKLKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.16
• LOG S: -3.23
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 93.181 cm^3
• 极化性: 30.654716 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.065053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5637474
• LogD (pH = 7.4): 1.5631545
• Log P: 1.5640253