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

• ChemBase编号: 560300
• 分子式: C28H29FN4O2
• 平均质量: 472.5538632
• 单一同位素质量: 472.22745441
• SMILES: n1(nc(cc1C)C)CC(=O)N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)Cn1nc(cc1C)C)Cc1ccncc1
• InChI: InChI=1S/C28H29FN4O2/c1-21-16-22(2)33(31-21)20-28(34)32(18-24-10-13-30-14-11-24)19-25-4-3-5-27(17-25)35-15-12-23-6-8-26(29)9-7-23/h3-11,13-14,16-17H,12,15,18-20H2,1-2H3
• InChIKey: ZGJSLSMQRQZGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-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): 3.9677515
• LogD (pH = 7.4): 4.0782175
• Log P: 4.079869
• 摩尔折射率: 145.5183 cm^3
• 极化性: 51.043438 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: 4.21
• LOG S: -6.61
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 10