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

• ChemBase编号: 785836
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N(C1CC1)Cc1cnn(c1)C)c1cccc(c1)F)C
• InChI: InChI=1S/C18H23FN4O/c1-21(2)17(14-5-4-6-15(19)9-14)18(24)23(16-7-8-16)12-13-10-20-22(3)11-13/h4-6,9-11,16-17H,7-8,12H2,1-3H3
• InChIKey: VCCASEICPBFCTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: N-cyclopropyl-2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1-methyl-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): 0.5415839
• LogD (pH = 7.4): 1.8730394
• Log P: 2.0055914
• 摩尔折射率: 102.9898 cm^3
• 极化性: 34.88574 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.13
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6