1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-3-phenylpiperazine

• ChemBase编号: 615634
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(C(=O)N2CC(NCC2)c2ccccc2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N1CCNC(C1)c1ccccc1)C
• InChI: InChI=1S/C17H22N4O/c1-3-21-11-15(13(2)19-21)17(22)20-10-9-18-16(12-20)14-7-5-4-6-8-14/h4-8,11,16,18H,3,9-10,12H2,1-2H3
• InChIKey: CNXGFBHSTCDLDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-3-phenylpiperazine
• IUPAC传统名: 1-(1-ethyl-3-methylpyrazole-4-carbonyl)-3-phenylpiperazine
• 别名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-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): -0.27081636
• LogD (pH = 7.4): 1.2192204
• Log P: 1.4355882
• 摩尔折射率: 98.2115 cm^3
• 极化性: 33.09242 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.09
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3