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

• ChemBase编号: 445354
• 分子式: C26H30FN3O2
• 平均质量: 435.5337032
• 单一同位素质量: 435.23220544
• SMILES: n1(nc(cc1C)C)CC(=O)N(Cc1cc(OCc2ccc(F)cc2)ccc1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)COc1cccc(c1)CN(C(=O)Cn1nc(cc1C)C)C1CCCC1
• InChI: InChI=1S/C26H30FN3O2/c1-19-14-20(2)30(28-19)17-26(31)29(24-7-3-4-8-24)16-22-6-5-9-25(15-22)32-18-21-10-12-23(27)13-11-21/h5-6,9-15,24H,3-4,7-8,16-18H2,1-2H3
• InChIKey: FSBNOYADJPZYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)acetamide
• IUPAC传统名: N-cyclopentyl-2-(3,5-dimethylpyrazol-1-yl)-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)acetamide
• 别名: N-cyclopentyl-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{3-[(4-fluorobenzyl)oxy]benzyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6365914
• LogD (pH = 7.4): 4.639077
• Log P: 4.639109
• 摩尔折射率: 134.7208 cm^3
• 极化性: 47.22101 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.28
• LOG S: -7.32
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8