1-[(4-ethoxyphenyl)methyl]-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 726250
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCN(Cc2ccc(cc2)OCC)CC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCN(CC1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-5-27-18-8-6-17(7-9-18)15-24-10-12-25(13-11-24)21(26)20-14-19(16(2)3)22-23(20)4/h6-9,14,16H,5,10-13,15H2,1-4H3
• InChIKey: MMODGOODTNTYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethoxyphenyl)methyl]-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 1-[(4-ethoxyphenyl)methyl]-4-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperazine
• 别名: 1-(4-ethoxybenzyl)-4-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.772088
• LogD (pH = 7.4): 2.7188203
• Log P: 2.7647212
• 摩尔折射率: 119.3781 cm^3
• 极化性: 41.136166 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.11
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6