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

• ChemBase编号: 696245
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H21FN4O2/c1-3-23-13(2)9-16(20-23)18(25)22-8-7-21(17(24)12-22)11-14-5-4-6-15(19)10-14/h4-6,9-10H,3,7-8,11-12H2,1-2H3
• InChIKey: OQQAHHMGISKDNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402082
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4553572
• LogD (pH = 7.4): 1.4553608
• Log P: 1.4553609
• 摩尔折射率: 103.9197 cm^3
• 极化性: 34.345165 Å^3
• 极化表面积: 58.44 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: 0
• Log P: -0.08
• LOG S: -2.95
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4