1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-methyl-2-phenylpiperazine

• ChemBase编号: 565242
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C(=O)N2C(CN(CC2)C)c2ccccc2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1c1ccccc1)C)CC(C)C
• InChI: InChI=1S/C21H30N4O/c1-5-25-19(14-18(22-25)13-16(2)3)21(26)24-12-11-23(4)15-20(24)17-9-7-6-8-10-17/h6-10,14,16,20H,5,11-13,15H2,1-4H3
• InChIKey: QSCLFEHUEKQHQJ-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-methyl-2-phenylpiperazine
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-methyl-2-phenylpiperazine
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-methyl-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8610104
• LogD (pH = 7.4): 3.0753286
• Log P: 3.1707609
• 摩尔折射率: 117.1602 cm^3
• 极化性: 40.463882 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: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.66
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5