N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(4-methylpiperidin-1-yl)acetamide

• ChemBase编号: 757796
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1(c(c(cn1)C(NC(=O)CN1CCC(CC1)C)C)C)c1cc(F)ccc1
• Canonical SMILES: CC1CCN(CC1)CC(=O)NC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C20H27FN4O/c1-14-7-9-24(10-8-14)13-20(26)23-15(2)19-12-22-25(16(19)3)18-6-4-5-17(21)11-18/h4-6,11-12,14-15H,7-10,13H2,1-3H3,(H,23,26)
• InChIKey: MXBUWJJELVSKOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(4-methylpiperidin-1-yl)acetamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-2-(4-methylpiperidin-1-yl)acetamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(4-methylpiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.622808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5639519
• LogD (pH = 7.4): 2.2823174
• Log P: 2.7914014
• 摩尔折射率: 102.2414 cm^3
• 极化性: 39.236965 Å^3
• 极化表面积: 50.16 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: 3.48
• LOG S: -4.79
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5