N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 420360
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N(Cc1ccc(F)cc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1cc(nn1C)c1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O2/c1-25-21(15-20(24-25)18-7-4-3-5-8-18)22(27)26(13-6-14-28-2)16-17-9-11-19(23)12-10-17/h3-5,7-12,15H,6,13-14,16H2,1-2H3
• InChIKey: MRMFXTUPKUSZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-methyl-5-phenylpyrazole-3-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(3-methoxypropyl)-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5323205
• LogD (pH = 7.4): 3.5323343
• Log P: 3.5323343
• 摩尔折射率: 119.2128 cm^3
• 极化性: 41.823765 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: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.82
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8