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

• ChemBase编号: 452434
• 分子式: C28H24FN5O2
• 平均质量: 481.5208632
• 单一同位素质量: 481.19140325
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)c1cnn2c1nccc2)Cc1ccncc1
• InChI: InChI=1S/C28H24FN5O2/c29-24-7-5-21(6-8-24)11-16-36-25-4-1-3-23(17-25)20-33(19-22-9-13-30-14-10-22)28(35)26-18-32-34-15-2-12-31-27(26)34/h1-10,12-15,17-18H,11,16,19-20H2
• InChIKey: CXNPQWNEORNDMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)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): 4.070803
• LogD (pH = 7.4): 4.1787844
• Log P: 4.1804037
• 摩尔折射率: 145.7609 cm^3
• 极化性: 50.7284 Å^3
• 极化表面积: 72.62 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: 3.58
• LOG S: -6.19
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 9