2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 549509
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c12n(nc(n1)CC(=O)N1C(Cn3nccc3)CCC1)c(cc(n2)C)C
• Canonical SMILES: O=C(N1CCCC1Cn1cccn1)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C17H21N7O/c1-12-9-13(2)24-17(19-12)20-15(21-24)10-16(25)23-8-3-5-14(23)11-22-7-4-6-18-22/h4,6-7,9,14H,3,5,8,10-11H2,1-2H3
• InChIKey: IJQSUNUXNHNWFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: 5,7-dimethyl-2-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

Provided by Chembridge

• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.33

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3441123
• LogD (pH = 7.4): 1.3442427
• Log P: 1.3442444
• 摩尔折射率: 116.1338 cm^3
• 极化性: 34.852055 Å^3
• 极化表面积: 81.21 Å^2