N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)-N-methylacetamide

• ChemBase编号: 781426
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(C(C(=O)N(Cc1n[nH]c(c1)C1CC1)C)c1cccc(c1)F)C
• InChI: InChI=1S/C18H23FN4O/c1-22(2)17(13-5-4-6-14(19)9-13)18(24)23(3)11-15-10-16(21-20-15)12-7-8-12/h4-6,9-10,12,17H,7-8,11H2,1-3H3,(H,20,21)
• InChIKey: JCYOSRCNCACYQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)-N-methylacetamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)-N-methylacetamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.068032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6563036
• LogD (pH = 7.4): 1.9883803
• Log P: 2.1211534
• 摩尔折射率: 92.3835 cm^3
• 极化性: 34.887222 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.5
• LOG S: -3.74
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6