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

• ChemBase编号: 387651
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CCN(c3ccc(C(=O)C)cc3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H26N4O2/c1-4-9-24-15(2)19(14-21-24)20(26)23-12-10-22(11-13-23)18-7-5-17(6-8-18)16(3)25/h5-8,14H,4,9-13H2,1-3H3
• InChIKey: YBSPTTFKJNHXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazin-1-yl]phenyl}ethanone
• 别名: 1-(4-{4-[(5-methyl-1-propyl-1H-pyrazol-4-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): 2.0737321
• LogD (pH = 7.4): 2.0738754
• Log P: 2.0738773
• 摩尔折射率: 115.2069 cm^3
• 极化性: 38.29208 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.3
• LOG S: -2.9
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5