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

• ChemBase编号: 519067
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1C)c1ccccc1C)CC(C)C
• InChI: InChI=1S/C22H32N4O/c1-6-26-21(14-19(23-26)13-16(2)3)22(27)25-12-11-24(15-18(25)5)20-10-8-7-9-17(20)4/h7-10,14,16,18H,6,11-13,15H2,1-5H3
• InChIKey: LWLKKHYCMIHWKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1991067
• LogD (pH = 7.4): 4.207529
• Log P: 4.2076373
• 摩尔折射率: 122.8359 cm^3
• 极化性: 41.8432 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: 2.74
• LOG S: -4.23
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5