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

• ChemBase编号: 358297
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: n1(c(c(cn1)C(NC(=O)CCN1C(=O)CCCCC1)C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc(c1)F)C)CCN1CCCCCC1=O
• InChI: InChI=1S/C21H27FN4O2/c1-15(24-20(27)10-12-25-11-5-3-4-9-21(25)28)19-14-23-26(16(19)2)18-8-6-7-17(22)13-18/h6-8,13-15H,3-5,9-12H2,1-2H3,(H,24,27)
• InChIKey: GKRUMDQOGNSTDM-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}-3-(2-oxoazepan-1-yl)propanamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-3-(2-oxoazepan-1-yl)propanamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(2-oxoazepan-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.832347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2339694
• LogD (pH = 7.4): 2.2340622
• Log P: 2.2340634
• 摩尔折射率: 106.6187 cm^3
• 极化性: 40.778664 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.0
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6