diethyl({3-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 485797
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(n2nccc2)C1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CC(C1)n1cccn1)CC
• InChI: InChI=1S/C18H23N7O/c1-3-22(4-2)10-14-8-19-17-16(9-21-25(17)11-14)18(26)23-12-15(13-23)24-7-5-6-20-24/h5-9,11,15H,3-4,10,12-13H2,1-2H3
• InChIKey: DIXCDSUNZFVRQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({3-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: diethyl({3-[3-(pyrazol-1-yl)azetidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-ethyl-N-[(3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1009235
• LogD (pH = 7.4): -0.340378
• Log P: 0.7238008
• 摩尔折射率: 121.3789 cm^3
• 极化性: 37.175076 Å^3
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.75
• LOG S: -1.59
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 6