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

• ChemBase编号: 821588
• 分子式: C27H27FN4O3
• 平均质量: 474.5266832
• 单一同位素质量: 474.20671896
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: Fc1ccccc1CCOc1cccc(c1)CN(C(=O)c1cnn2c1nccc2)CC1CCCO1
• InChI: InChI=1S/C27H27FN4O3/c28-25-10-2-1-7-21(25)11-15-35-22-8-3-6-20(16-22)18-31(19-23-9-4-14-34-23)27(33)24-17-30-32-13-5-12-29-26(24)32/h1-3,5-8,10,12-13,16-17,23H,4,9,11,14-15,18-19H2
• InChIKey: NIQOLEATVNDTTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.092189
• LogD (pH = 7.4): 4.092192
• Log P: 4.092192
• 摩尔折射率: 141.5599 cm^3
• 极化性: 49.38475 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.66
• LOG S: -6.08
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 9