N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 471634
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(Cc1c(n(nc1C)CC)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2n(n1)cccn2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H24N6O2/c1-5-23-14(3)15(13(2)20-23)12-22(9-10-26-4)18(25)16-11-17-19-7-6-8-24(17)21-16/h6-8,11H,5,9-10,12H2,1-4H3
• InChIKey: VFSIMVIWMVPBGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1279738
• LogD (pH = 7.4): 1.129888
• Log P: 1.1299125
• 摩尔折射率: 121.3227 cm^3
• 极化性: 36.84986 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.88
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 7