1-(4-{4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}phenyl)ethan-1-one

• ChemBase编号: 440780
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)18-13-19(22(4)21-18)20(26)24-11-9-23(10-12-24)17-7-5-16(6-8-17)15(3)25/h5-8,13-14H,9-12H2,1-4H3
• InChIKey: SZUPKYQYVFXHRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-{4-[4-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperazin-1-yl]phenyl}ethanone
• 别名: 1-(4-{4-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.563396
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.289704
• LogD (pH = 7.4): 2.289877
• Log P: 2.289879
• 摩尔折射率: 114.455 cm^3
• 极化性: 38.291397 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: 0.5
• LOG S: -2.21
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4