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

• ChemBase编号: 611221
• 分子式: C25H26N4O2S
• 平均质量: 446.56454
• 单一同位素质量: 446.17764709
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(Cc1cc(OCCc2sccc2)ccc1)C1CCCC1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1
• InChI: InChI=1S/C25H26N4O2S/c30-25(23-17-27-29-13-5-12-26-24(23)29)28(20-7-1-2-8-20)18-19-6-3-9-21(16-19)31-14-11-22-10-4-15-32-22/h3-6,9-10,12-13,15-17,20H,1-2,7-8,11,14,18H2
• InChIKey: BJCREPJTWAEEIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.798481
• LogD (pH = 7.4): 4.7984843
• Log P: 4.7984843
• 摩尔折射率: 136.5023 cm^3
• 极化性: 47.668705 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 0
• Log P: 4.91
• LOG S: -6.31
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 8