1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N-(4-fluorophenyl)piperazine-2-carboxamide

• ChemBase编号: 385748
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: N1(C(C(=O)Nc2ccc(F)cc2)CNCC1)C(=O)CCc1c([nH]nc1C)C
• Canonical SMILES: Fc1ccc(cc1)NC(=O)C1CNCCN1C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H24FN5O2/c1-12-16(13(2)24-23-12)7-8-18(26)25-10-9-21-11-17(25)19(27)22-15-5-3-14(20)4-6-15/h3-6,17,21H,7-11H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: MEAKJEIGEQBPFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• IUPAC传统名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N-(4-fluorophenyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.378003
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5136333
• LogD (pH = 7.4): 0.89555424
• Log P: 1.0621028
• 摩尔折射率: 102.0898 cm^3
• 极化性: 37.89516 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: 1.93
• LOG S: -3.57
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5