3-(4-fluorophenyl)-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-2-one

• ChemBase编号: 822313
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)n(nc(c1)C(C)C)C
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C18H21FN4O2/c1-11(2)14-10-15(22(3)21-14)18(25)23-9-8-20-17(24)16(23)12-4-6-13(19)7-5-12/h4-7,10-11,16H,8-9H2,1-3H3,(H,20,24)
• InChIKey: OJIXIVFCXBBNKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-2-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperazin-2-one
• 别名: 3-(4-fluorophenyl)-4-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.112725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7962431
• LogD (pH = 7.4): 1.7963132
• Log P: 1.7963148
• 摩尔折射率: 102.9124 cm^3
• 极化性: 34.33925 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.77
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3