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

• ChemBase编号: 705417
• 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(Cc1cc(OCc2ccc(F)cc2)ccc1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)COc1cccc(c1)CN(C(=O)c1cnn2c1nccc2)C1CCCC1
• InChI: InChI=1S/C26H25FN4O2/c27-21-11-9-19(10-12-21)18-33-23-8-3-5-20(15-23)17-30(22-6-1-2-7-22)26(32)24-16-29-31-14-4-13-28-25(24)31/h3-5,8-16,22H,1-2,6-7,17-18H2
• InChIKey: ZXJGBVHRMLRFKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-cyclopentyl-N-{3-[(4-fluorobenzyl)oxy]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): 4.73964
• LogD (pH = 7.4): 4.7396436
• Log P: 4.739644
• 摩尔折射率: 134.9634 cm^3
• 极化性: 46.907288 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.07
• LOG S: -6.32
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7