N-{[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl}-5,7-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 825672
• 分子式: C28H27N5O3S
• 平均质量: 513.61068
• 单一同位素质量: 513.18346075
• SMILES: c12n(nc(c1)C(=O)N(Cc1cc(OCc3cscc3)c(cc1)OC)Cc1ncccc1)c(cc(n2)C)C
• Canonical SMILES: COc1ccc(cc1OCc1cscc1)CN(C(=O)c1nn2c(c1)nc(cc2C)C)Cc1ccccn1
• InChI: InChI=1S/C28H27N5O3S/c1-19-12-20(2)33-27(30-19)14-24(31-33)28(34)32(16-23-6-4-5-10-29-23)15-21-7-8-25(35-3)26(13-21)36-17-22-9-11-37-18-22/h4-14,18H,15-17H2,1-3H3
• InChIKey: ISLFOBAGXPQWJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl}-5,7-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl}-5,7-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[4-methoxy-3-(3-thienylmethoxy)benzyl]-5,7-dimethyl-N-(2-pyridinylmethyl)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): 4.1524024
• LogD (pH = 7.4): 4.169838
• Log P: 4.170065
• 摩尔折射率: 153.2055 cm^3
• 极化性: 54.01244 Å^3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.49
• LOG S: -6.44
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 8