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

• ChemBase编号: 333377
• 分子式: C25H26N4O3S
• 平均质量: 462.56394
• 单一同位素质量: 462.17256171
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1cc2n(n1)cccn2)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)21-15-24-26-11-5-12-29(24)27-21/h4-5,8-15,19H,2-3,6-7,16-17H2,1H3
• InChIKey: KOFPXZZXPBTCML-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-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]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): 4.738002
• LogD (pH = 7.4): 4.7380023
• Log P: 4.7380023
• 摩尔折射率: 137.7281 cm^3
• 极化性: 48.438778 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.32
• LOG S: -6.41
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7