2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 320360
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(C(C(=O)N2CCN(Cc3c(C)cccc3)CC2)C)nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)C(C(=O)N1CCN(CC1)Cc1ccccc1C)C)C
• InChI: InChI=1S/C20H28N4O/c1-15-7-5-6-8-19(15)14-22-9-11-23(12-10-22)20(25)18(4)24-17(3)13-16(2)21-24/h5-8,13,18H,9-12,14H2,1-4H3
• InChIKey: KIQPMLNJRVSLMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(2-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.83335
• LogD (pH = 7.4): 2.3048348
• Log P: 2.5042086
• 摩尔折射率: 112.6006 cm^3
• 极化性: 38.756786 Å^3
• 极化表面积: 41.37 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: 2.97
• LOG S: -4.22
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4