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

• ChemBase编号: 693739
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O/c1-2-19-17(23)13-7-8-22(10-13)11-14-9-20-21-16(14)12-3-5-15(18)6-4-12/h3-6,9,13H,2,7-8,10-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: VFJWCRPKJOSHIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.46675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.241565
• LogD (pH = 7.4): 0.35809982
• Log P: 1.952595
• 摩尔折射率: 88.3631 cm^3
• 极化性: 34.465 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.9
• LOG S: -3.13
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5