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

• ChemBase编号: 736777
• 分子式: C25H24FN5O2
• 平均质量: 445.4887632
• 单一同位素质量: 445.19140325
• SMILES: c1(nc2n(n1)cccn2)C(=O)N(Cc1cc(OCc2ccc(F)cc2)ccc1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)COc1cccc(c1)CN(C(=O)c1nn2c(n1)nccc2)C1CCCC1
• InChI: InChI=1S/C25H24FN5O2/c26-20-11-9-18(10-12-20)17-33-22-8-3-5-19(15-22)16-30(21-6-1-2-7-21)24(32)23-28-25-27-13-4-14-31(25)29-23/h3-5,8-15,21H,1-2,6-7,16-17H2
• InChIKey: BREOZJWXONSPSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-cyclopentyl-N-{3-[(4-fluorobenzyl)oxy]benzyl}[1,2,4]triazolo[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): 5.016096
• LogD (pH = 7.4): 5.016096
• Log P: 5.016096
• 摩尔折射率: 134.4556 cm^3
• 极化性: 46.059128 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.46
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7