N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-5,7-dimethyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 774390
• 分子式: C29H26FN5O2
• 平均质量: 495.5474432
• 单一同位素质量: 495.20705332
• SMILES: c12n(nc(c1)C(=O)N(Cc1cnccc1)Cc1ccc(OCc3ccc(F)cc3)cc1)c(cc(n2)C)C
• Canonical SMILES: Fc1ccc(cc1)COc1ccc(cc1)CN(C(=O)c1nn2c(c1)nc(cc2C)C)Cc1cccnc1
• InChI: InChI=1S/C29H26FN5O2/c1-20-14-21(2)35-28(32-20)15-27(33-35)29(36)34(18-24-4-3-13-31-16-24)17-22-7-11-26(12-8-22)37-19-23-5-9-25(30)10-6-23/h3-16H,17-19H2,1-2H3
• InChIKey: PMDOZLAMHJQFRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-5,7-dimethyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-5,7-dimethyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{4-[(4-fluorobenzyl)oxy]benzyl}-5,7-dimethyl-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): 4.5362697
• LogD (pH = 7.4): 4.6075153
• Log P: 4.6085243
• 摩尔折射率: 150.3751 cm^3
• 极化性: 52.485413 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: 4.25
• LOG S: -6.87
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 8