N-cyclopropyl-2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 430269
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)c1ccccc1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)N(C1CC1)Cc1cnn(c1)c1ccccc1)N(C)C
• InChI: InChI=1S/C23H25FN4O/c1-26(2)22(18-7-6-8-19(24)13-18)23(29)27(20-11-12-20)15-17-14-25-28(16-17)21-9-4-3-5-10-21/h3-10,13-14,16,20,22H,11-12,15H2,1-2H3
• InChIKey: UBIJXHVVDJWXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
• 别名: N-cyclopropyl-2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1995914
• LogD (pH = 7.4): 3.5309985
• Log P: 3.66355
• 摩尔折射率: 112.4481 cm^3
• 极化性: 43.37907 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.14
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7