N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 360521
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(Cc1cc(OCc2occc2)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCc1ccco1)CN(C(=O)c1cc2n(n1)cccn2)CC1CCCO1
• InChI: InChI=1S/C25H26N4O5/c1-31-22-8-7-18(13-23(22)34-17-20-6-3-12-33-20)15-28(16-19-5-2-11-32-19)25(30)21-14-24-26-9-4-10-29(24)27-21/h3-4,6-10,12-14,19H,2,5,11,15-17H2,1H3
• InChIKey: IRTLPSQQBYJGPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[3-(2-furylmethoxy)-4-methoxybenzyl]-N-(tetrahydro-2-furanylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9492543
• LogD (pH = 7.4): 2.9492548
• Log P: 2.9492548
• 摩尔折射率: 135.0706 cm^3
• 极化性: 47.370377 Å^3
• 极化表面积: 91.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.4
• 极化表面积: 91.33 Å^2
• 可自由旋转的化学键: 8