N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(dimethylamino)-2-(3-fluorophenyl)-N-methylacetamide

• ChemBase编号: 642058
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)C(c1cc(F)ccc1)N(C)C)C
• Canonical SMILES: CN(C(C(=O)N(Cc1[nH]nc2c1CCC2)C)c1cccc(c1)F)C
• InChI: InChI=1S/C18H23FN4O/c1-22(2)17(12-6-4-7-13(19)10-12)18(24)23(3)11-16-14-8-5-9-15(14)20-21-16/h4,6-7,10,17H,5,8-9,11H2,1-3H3,(H,20,21)
• InChIKey: MAWRLGOKFDQOGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(dimethylamino)-2-(3-fluorophenyl)-N-methylacetamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(dimethylamino)-2-(3-fluorophenyl)-N-methylacetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.661909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7524406
• LogD (pH = 7.4): 2.0851707
• Log P: 2.2179534
• 摩尔折射率: 92.8975 cm^3
• 极化性: 34.81005 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.29
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5