2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide

• ChemBase编号: 858609
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCC1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C18H23FN4O/c1-22(2)16(14-4-6-15(19)7-5-14)17(24)20-12-18(8-9-18)13-23-11-3-10-21-23/h3-7,10-11,16H,8-9,12-13H2,1-2H3,(H,20,24)
• InChIKey: LGRZQYNGLWAYIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.6042595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4380423
• LogD (pH = 7.4): 1.811782
• Log P: 1.9615074
• 摩尔折射率: 102.1808 cm^3
• 极化性: 34.968132 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.67
• LOG S: -3.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7