N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2-(5-methyl-1H-pyrazol-1-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 387621
• 分子式: C27H27FN4O2
• 平均质量: 458.5272832
• 单一同位素质量: 458.21180434
• SMILES: n1(CC(=O)N(Cc2cc(OCCc3ccc(F)cc3)ccc2)Cc2ccncc2)nccc1C
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)Cn1nccc1C)Cc1ccncc1
• InChI: InChI=1S/C27H27FN4O2/c1-21-9-15-30-32(21)20-27(33)31(18-23-10-13-29-14-11-23)19-24-3-2-4-26(17-24)34-16-12-22-5-7-25(28)8-6-22/h2-11,13-15,17H,12,16,18-20H2,1H3
• InChIKey: PZKQOBOONHVCLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2-(5-methyl-1H-pyrazol-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2-(5-methylpyrazol-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-2-(5-methyl-1H-pyrazol-1-yl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.838576
• LogD (pH = 7.4): 3.946875
• Log P: 3.9484987
• 摩尔折射率: 140.9268 cm^3
• 极化性: 49.282906 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.93
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 10