3-(3-fluorophenyl)-4-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperazin-2-one

• ChemBase编号: 504902
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: n1n(c(c(c1C)CCC(=O)N1C(C(=O)NCC1)c1cc(F)ccc1)C)C
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H23FN4O2/c1-12-16(13(2)23(3)22-12)7-8-17(25)24-10-9-21-19(26)18(24)14-5-4-6-15(20)11-14/h4-6,11,18H,7-10H2,1-3H3,(H,21,26)
• InChIKey: MNXDUIJSPKHOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-[3-(trimethylpyrazol-4-yl)propanoyl]piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.1449995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2545668
• LogD (pH = 7.4): 1.2570544
• Log P: 1.257087
• 摩尔折射率: 107.6356 cm^3
• 极化性: 36.294865 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: 1.23
• LOG S: -2.86
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4