N-ethyl-N-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 845660
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(N(C(=O)C)CC)CC1
• Canonical SMILES: CCN(C1CCN(C1)Cc1c[nH]nc1c1ccc(cc1)F)C(=O)C
• InChI: InChI=1S/C18H23FN4O/c1-3-23(13(2)24)17-8-9-22(12-17)11-15-10-20-21-18(15)14-4-6-16(19)7-5-14/h4-7,10,17H,3,8-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: GRGRICQYQIQXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-ethyl-N-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N-ethyl-N-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.501379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7442256
• LogD (pH = 7.4): 1.0289724
• Log P: 1.9451529
• 摩尔折射率: 92.8742 cm^3
• 极化性: 36.30624 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: 2.29
• LOG S: -3.56
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5