1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 780671
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C18H24N4O/c1-3-22-14-17(12-19-22)18(23)21-9-7-20(8-10-21)13-16-6-4-5-15(2)11-16/h4-6,11-12,14H,3,7-10,13H2,1-2H3
• InChIKey: GRCGNVVLHYFOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-(1-ethylpyrazole-4-carbonyl)-4-[(3-methylphenyl)methyl]piperazine
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.72536135
• LogD (pH = 7.4): 2.0211222
• Log P: 2.1409204
• 摩尔折射率: 104.2857 cm^3
• 极化性: 34.937817 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: 1.25
• LOG S: -2.55
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4