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

• ChemBase编号: 836285
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C24H32N4O3/c1-27-15-20(16-28-13-12-25-24(30)21(28)14-22(29)31-2)23(26-27)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h8-11,15,17,21H,3-7,12-14,16H2,1-2H3,(H,25,30)
• InChIKey: IPSCPIRTSVKSFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• IUPAC传统名: methyl 2-(1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• 别名: methyl (1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-oxo-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 14.051382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6337695
• LogD (pH = 7.4): 3.267877
• Log P: 3.2866058
• 摩尔折射率: 130.5928 cm^3
• 极化性: 47.584644 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.4
• LOG S: -4.2
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6