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

• ChemBase编号: 591121
• 分子式: C30H28FN5O3
• 平均质量: 525.5734232
• 单一同位素质量: 525.217618
• SMILES: c12n(nc(c1)C(=O)N(Cc1cc(OCc3c(F)cccc3)c(cc1)OC)Cc1ccncc1)c(cc(n2)C)C
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1F)CN(C(=O)c1nn2c(c1)nc(cc2C)C)Cc1ccncc1
• InChI: InChI=1S/C30H28FN5O3/c1-20-14-21(2)36-29(33-20)16-26(34-36)30(37)35(17-22-10-12-32-13-11-22)18-23-8-9-27(38-3)28(15-23)39-19-24-6-4-5-7-25(24)31/h4-16H,17-19H2,1-3H3
• InChIKey: LDSKCCLVNCCLOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-5,7-dimethyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-5,7-dimethyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{3-[(2-fluorobenzyl)oxy]-4-methoxybenzyl}-5,7-dimethyl-N-(4-pyridinylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.341252
• LogD (pH = 7.4): 4.4492335
• Log P: 4.4508533
• 摩尔折射率: 156.8383 cm^3
• 极化性: 55.01498 Å^3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.99
• LOG S: -7.0
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 8