N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 454315
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c1(nc2n(n1)cccn2)C(=O)NC1CC(=O)N(C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)NC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C17H16N6O3/c1-26-13-5-3-12(4-6-13)22-10-11(9-14(22)24)19-16(25)15-20-17-18-7-2-8-23(17)21-15/h2-8,11H,9-10H2,1H3,(H,19,25)
• InChIKey: WNHMSCHAOSYLNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.890057
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8385759
• LogD (pH = 7.4): 0.83857465
• Log P: 0.83857596
• 摩尔折射率: 103.5825 cm^3
• 极化性: 34.398247 Å^3
• 极化表面积: 101.72 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: 6
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.94
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 4