N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 656005
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: n12c(=O)c(C(=O)N(Cc3c(Cl)cccc3)CCOC)c[nH]c1cc(n2)C
• Canonical SMILES: COCCN(C(=O)c1c[nH]c2n(c1=O)nc(c2)C)Cc1ccccc1Cl
• InChI: InChI=1S/C18H19ClN4O3/c1-12-9-16-20-10-14(18(25)23(16)21-12)17(24)22(7-8-26-2)11-13-5-3-4-6-15(13)19/h3-6,9-10,20H,7-8,11H2,1-2H3
• InChIKey: GCUWPOFEVHIHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-(2-chlorobenzyl)-N-(2-methoxyethyl)-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.880344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7461298
• LogD (pH = 7.4): 1.745995
• Log P: 1.7461317
• 摩尔折射率: 99.5692 cm^3
• 极化性: 37.273 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.65
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6