N-({3-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 428560
• 分子式: C27H26FN5O3
• 平均质量: 487.5254432
• 单一同位素质量: 487.20196794
• SMILES: c1(nn2c(c1)nccc2)C(=O)N([C@@H]1C(=O)NCCCC1)Cc1cc(OCc2cc(F)ccc2)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1nn2c(c1)nccc2)Cc1cccc(c1)OCc1cccc(c1)F
• InChI: InChI=1S/C27H26FN5O3/c28-21-8-3-7-20(14-21)18-36-22-9-4-6-19(15-22)17-32(24-10-1-2-11-30-26(24)34)27(35)23-16-25-29-12-5-13-33(25)31-23/h3-9,12-16,24H,1-2,10-11,17-18H2,(H,30,34)/t24-/m0/s1
• InChIKey: NWJSNMDQSIGQGV-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-({3-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{3-[(3-fluorobenzyl)oxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.589602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7278311
• LogD (pH = 7.4): 3.7278311
• Log P: 3.7278314
• 摩尔折射率: 142.869 cm^3
• 极化性: 49.98826 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.42
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7