4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 355755
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: N1(C(C(=O)NCC1)c1ccc(cc1)F)C(=O)CCc1c([nH]nc1C)C
• Canonical SMILES: Fc1ccc(cc1)C1C(=O)NCCN1C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H21FN4O2/c1-11-15(12(2)22-21-11)7-8-16(24)23-10-9-20-18(25)17(23)13-3-5-14(19)6-4-13/h3-6,17H,7-10H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: PBIWNJUJRWNCKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.209927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1299843
• LogD (pH = 7.4): 1.1333671
• Log P: 1.1334109
• 摩尔折射率: 92.4196 cm^3
• 极化性: 34.540997 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 0.74
• LOG S: -2.34
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4