4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-ethylpiperazin-2-one

• ChemBase编号: 376955
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1C(C(=O)NCC1)CC
• Canonical SMILES: CCC1C(=O)NCCN1Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C23H32N4O/c1-3-21-23(28)24-13-14-27(21)16-20-15-26(2)25-22(20)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h9-12,15,17,21H,3-8,13-14,16H2,1-2H3,(H,24,28)
• InChIKey: YTGDGHYMOYFXHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-ethylpiperazin-2-one
• IUPAC传统名: 4-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}-3-ethylpiperazin-2-one
• 别名: 4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-ethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.315621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0425177
• LogD (pH = 7.4): 4.219032
• Log P: 4.305046
• 摩尔折射率: 124.3123 cm^3
• 极化性: 45.010403 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.18
• LOG S: -4.69
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5