1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(4-methylphenyl)piperazine

• ChemBase编号: 848977
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)c1ccc(cc1)C)CC(C)C
• InChI: InChI=1S/C21H30N4O/c1-5-25-20(15-18(22-25)14-16(2)3)21(26)24-12-10-23(11-13-24)19-8-6-17(4)7-9-19/h6-9,15-16H,5,10-14H2,1-4H3
• InChIKey: OOWGVMYTATXUDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(4-methylphenyl)piperazine
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)piperazine
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7813578
• LogD (pH = 7.4): 3.7909389
• Log P: 3.7910624
• 摩尔折射率: 118.4171 cm^3
• 极化性: 39.999706 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5