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

• ChemBase编号: 515338
• 分子式: C27H22FN5O2
• 平均质量: 467.4942832
• 单一同位素质量: 467.17575319
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(Cc1cnccc1)Cc1ccc(OCc2ccc(F)cc2)cc1
• Canonical SMILES: Fc1ccc(cc1)COc1ccc(cc1)CN(C(=O)c1cc2n(n1)cccn2)Cc1cccnc1
• InChI: InChI=1S/C27H22FN5O2/c28-23-8-4-21(5-9-23)19-35-24-10-6-20(7-11-24)17-32(18-22-3-1-12-29-16-22)27(34)25-15-26-30-13-2-14-33(26)31-25/h1-16H,17-19H2
• InChIKey: VBJDXGNVBOPXDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{4-[(4-fluorobenzyl)oxy]benzyl}-N-(3-pyridinylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2053423
• LogD (pH = 7.4): 4.2765837
• Log P: 4.277593
• 摩尔折射率: 140.6339 cm^3
• 极化性: 48.961926 Å^3
• 极化表面积: 72.62 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: 3.25
• LOG S: -5.9
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 8