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

• ChemBase编号: 650900
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(CC1OCCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1nn2c(c1)nccc2)CC1CCCO1
• InChI: InChI=1S/C21H24N4O3/c1-27-17-7-5-16(6-8-17)9-12-24(15-18-4-2-13-28-18)21(26)19-14-20-22-10-3-11-25(20)23-19/h3,5-8,10-11,14,18H,2,4,9,12-13,15H2,1H3
• InChIKey: UQKNGKWIQGIJIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-(tetrahydrofuran-2-ylmethyl)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): 2.610867
• LogD (pH = 7.4): 2.6108675
• Log P: 2.6108675
• 摩尔折射率: 116.3589 cm^3
• 极化性: 40.20746 Å^3
• 极化表面积: 68.96 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: 0.64
• LOG S: -2.52
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7