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

• ChemBase编号: 530331
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)C1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)[nH]nc1C1CC(=O)N(C1)C
• InChI: InChI=1S/C15H18N4O3/c1-18-9-11(7-13(18)20)14-16-17-15(21)19(14)8-10-3-5-12(22-2)6-4-10/h3-6,11H,7-9H2,1-2H3,(H,17,21)
• InChIKey: HQSVCNSAYMNLHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.077842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47667333
• LogD (pH = 7.4): 0.47584158
• Log P: 0.47668394
• 摩尔折射率: 79.7349 cm^3
• 极化性: 30.449978 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.65
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4