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

• ChemBase编号: 849162
• 分子式: C26H23N5O3S
• 平均质量: 485.55752
• 单一同位素质量: 485.15216062
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(Cc1cc(OCc2cscc2)c(cc1)OC)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1OCc1cscc1)CN(C(=O)c1cnn2c1nccc2)Cc1ccccn1
• InChI: InChI=1S/C26H23N5O3S/c1-33-23-7-6-19(13-24(23)34-17-20-8-12-35-18-20)15-30(16-21-5-2-3-9-27-21)26(32)22-14-29-31-11-4-10-28-25(22)31/h2-14,18H,15-17H2,1H3
• InChIKey: CEEWIHKJPHUDKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[4-methoxy-3-(3-thienylmethoxy)benzyl]-N-(2-pyridinylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4356203
• LogD (pH = 7.4): 3.453056
• Log P: 3.4532833
• 摩尔折射率: 143.8363 cm^3
• 极化性: 50.490444 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: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.5
• LOG S: -5.56
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 8