N-[(4-methoxyphenyl)methyl]-7-methyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 525591
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N(Cc1ccc(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cnc2n(c1C)ncc2)CC1CCCO1
• InChI: InChI=1S/C21H24N4O3/c1-15-19(12-22-20-9-10-23-25(15)20)21(26)24(14-18-4-3-11-28-18)13-16-5-7-17(27-2)8-6-16/h5-10,12,18H,3-4,11,13-14H2,1-2H3
• InChIKey: CYRGOXURRMNMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-7-methyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-7-methyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-(4-methoxybenzyl)-7-methyl-N-(tetrahydrofuran-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.135879
• LogD (pH = 7.4): 2.1359167
• Log P: 2.1359172
• 摩尔折射率: 117.1256 cm^3
• 极化性: 40.122986 Å^3
• 极化表面积: 68.96 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: 1.43
• LOG S: -3.19
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6