3,5-dimethyl-1-(1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)-1H-pyrazole

• ChemBase编号: 542844
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C15H17N7O/c1-10-8-11(2)22(18-10)12-4-7-20(9-12)14(23)13-17-15-16-5-3-6-21(15)19-13/h3,5-6,8,12H,4,7,9H2,1-2H3
• InChIKey: PFNWPXKWKNOGAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)pyrazole
• 别名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78944457
• LogD (pH = 7.4): 0.7921779
• Log P: 0.7922129
• 摩尔折射率: 107.4378 cm^3
• 极化性: 30.990734 Å^3
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.53
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 2