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

• ChemBase编号: 461940
• 分子式: C25H26N4O3S
• 平均质量: 462.56394
• 单一同位素质量: 462.17256171
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1cnn2c1nccc2)C1CCCC1
• InChI: InChI=1S/C25H26N4O3S/c1-31-22-10-9-18(14-23(22)32-17-20-8-4-13-33-20)16-28(19-6-2-3-7-19)25(30)21-15-27-29-12-5-11-26-24(21)29/h4-5,8-15,19H,2-3,6-7,16-17H2,1H3
• InChIKey: GMGZNSKPCQHASJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3521485
• LogD (pH = 7.4): 4.352152
• Log P: 4.352152
• 摩尔折射率: 138.1001 cm^3
• 极化性: 48.438805 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.68
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7