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

• ChemBase编号: 517552
• 分子式: C26H25FN4O2
• 平均质量: 444.5007032
• 单一同位素质量: 444.19615428
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(Cc1ccc(OCc2c(F)cccc2)cc1)C1CCCC1
• Canonical SMILES: Fc1ccccc1COc1ccc(cc1)CN(C(=O)c1cnn2c1nccc2)C1CCCC1
• InChI: InChI=1S/C26H25FN4O2/c27-24-9-4-1-6-20(24)18-33-22-12-10-19(11-13-22)17-30(21-7-2-3-8-21)26(32)23-16-29-31-15-5-14-28-25(23)31/h1,4-6,9-16,21H,2-3,7-8,17-18H2
• InChIKey: OCQKGHUTSFIBNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 5.07
• LOG S: -6.34
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 134.9634 cm^3
• 极化性: 46.907055 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.73964
• LogD (pH = 7.4): 4.7396436
• Log P: 4.739644