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

• ChemBase编号: 722910
• 分子式: C26H25FN4O3
• 平均质量: 460.5001032
• 单一同位素质量: 460.1910689
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(Cc1ccc(OCc2cc(F)ccc2)cc1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1cnn2c1nccc2)CC1CCCO1
• InChI: InChI=1S/C26H25FN4O3/c27-21-5-1-4-20(14-21)18-34-22-9-7-19(8-10-22)16-30(17-23-6-2-13-33-23)26(32)24-15-29-31-12-3-11-28-25(24)31/h1,3-5,7-12,14-15,23H,2,6,13,16-18H2
• InChIKey: APZMQYDESKJAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]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): 3.8035276
• LogD (pH = 7.4): 3.803531
• Log P: 3.803531
• 摩尔折射率: 136.8049 cm^3
• 极化性: 47.617985 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.77
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 8