3-(4-fluorophenyl)-4-(1-propyl-1H-pyrazole-5-carbonyl)piperazin-2-one

• ChemBase编号: 834223
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: N1(C(=O)c2n(ncc2)CCC)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: CCCn1nccc1C(=O)N1CCNC(=O)C1c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4O2/c1-2-10-22-14(7-8-20-22)17(24)21-11-9-19-16(23)15(21)12-3-5-13(18)6-4-12/h3-8,15H,2,9-11H2,1H3,(H,19,23)
• InChIKey: VJVMWUWOFJPZJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.044617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3007394
• LogD (pH = 7.4): 1.3007519
• Log P: 1.3007529
• 摩尔折射率: 98.3921 cm^3
• 极化性: 32.58691 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.08
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4