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

• ChemBase编号: 427193
• 分子式: C27H27FN4O2
• 平均质量: 458.5272832
• 单一同位素质量: 458.21180434
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(Cc1ccc(cc1)OCCc1c(F)cccc1)C1CCCC1
• Canonical SMILES: Fc1ccccc1CCOc1ccc(cc1)CN(C(=O)c1cnn2c1nccc2)C1CCCC1
• InChI: InChI=1S/C27H27FN4O2/c28-25-9-4-1-6-21(25)14-17-34-23-12-10-20(11-13-23)19-31(22-7-2-3-8-22)27(33)24-18-30-32-16-5-15-29-26(24)32/h1,4-6,9-13,15-16,18,22H,2-3,7-8,14,17,19H2
• InChIKey: JGSNYWWRSVAMGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({4-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({4-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-cyclopentyl-N-{4-[2-(2-fluorophenyl)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): 5.0283017
• LogD (pH = 7.4): 5.028305
• Log P: 5.028305
• 摩尔折射率: 139.7184 cm^3
• 极化性: 48.67558 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.4
• LOG S: -6.61
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 8