N-[(2-ethoxyphenyl)methyl]-N-ethyl-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 472523
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N(Cc1c(OCC)cccc1)CC
• Canonical SMILES: CCOc1ccccc1CN(C(=O)c1cnn2c1ncc(c2)C)CC
• InChI: InChI=1S/C19H22N4O2/c1-4-22(13-15-8-6-7-9-17(15)25-5-2)19(24)16-11-21-23-12-14(3)10-20-18(16)23/h6-12H,4-5,13H2,1-3H3
• InChIKey: LLNOEZBSPSLRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-(2-ethoxybenzyl)-N-ethyl-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.744801
• LogD (pH = 7.4): 2.7448041
• Log P: 2.7448041
• 摩尔折射率: 108.2596 cm^3
• 极化性: 36.469456 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 3.3
• LOG S: -4.49
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6