N'-cyclopentyl-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylbutanediamide

• ChemBase编号: 690961
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: n1(ncc(c1)CN(C(=O)CCC(=O)NC1CCCC1)C)c1ccc(cc1)F
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H25FN4O2/c1-24(20(27)11-10-19(26)23-17-4-2-3-5-17)13-15-12-22-25(14-15)18-8-6-16(21)7-9-18/h6-9,12,14,17H,2-5,10-11,13H2,1H3,(H,23,26)
• InChIKey: AUYKGAWIQIZNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylbutanediamide
• IUPAC传统名: N'-cyclopentyl-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methylsuccinamide
• 别名: N'-cyclopentyl-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.4912815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.966324
• LogD (pH = 7.4): 1.9663551
• Log P: 1.9663554
• 摩尔折射率: 101.4754 cm^3
• 极化性: 39.016926 Å^3
• 极化表面积: 67.23 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: 2.55
• LOG S: -4.09
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7