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

• ChemBase编号: 506640
• 分子式: C26H25FN4O2
• 平均质量: 444.5007032
• 单一同位素质量: 444.19615428
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(Cc1cc(OCc2ccc(F)cc2)ccc1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)COc1cccc(c1)CN(C(=O)c1nn2c(c1)nccc2)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)24-16-25-28-13-4-14-31(25)29-24/h3-5,8-16,22H,1-2,6-7,17-18H2
• InChIKey: ABFNSUANUAKVDH-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-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-cyclopentyl-N-{3-[(4-fluorobenzyl)oxy]benzyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.125494
• LogD (pH = 7.4): 5.125494
• Log P: 5.125494
• 摩尔折射率: 134.5914 cm^3
• 极化性: 46.90726 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.07
• LOG S: -7.2
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7