1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-phenylpiperazine

• ChemBase编号: 840888
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCNC(C1)c1ccccc1)CC(C)C
• InChI: InChI=1S/C20H28N4O/c1-4-24-19(13-17(22-24)12-15(2)3)20(25)23-11-10-21-18(14-23)16-8-6-5-7-9-16/h5-9,13,15,18,21H,4,10-12,14H2,1-3H3
• InChIKey: PGPHGHMAULMZFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-phenylpiperazine
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3-phenylpiperazine
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0814267
• LogD (pH = 7.4): 2.5713716
• Log P: 2.787713
• 摩尔折射率: 111.8655 cm^3
• 极化性: 38.620792 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.63
• LOG S: -3.08
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5