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

• ChemBase编号: 526714
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H23FN4O2/c1-13-17(14(2)22-21-13)6-7-18(25)24-9-8-23(19(26)12-24)11-15-4-3-5-16(20)10-15/h3-5,10H,6-9,11-12H2,1-2H3,(H,21,22)
• InChIKey: RMNYWOUPUCCNQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1417041
• LogD (pH = 7.4): 1.1450874
• Log P: 1.1451308
• 摩尔折射率: 97.571 cm^3
• 极化性: 36.374294 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.27
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5