3-(2-methoxyphenyl)-N-[1-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]propanamide

• ChemBase编号: 507025
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C27H31N5O4/c1-20-7-9-21(10-8-20)16-30-13-14-31(18-26(30)34)27(35)19-32-17-23(15-28-32)29-25(33)12-11-22-5-3-4-6-24(22)36-2/h3-10,15,17H,11-14,16,18-19H2,1-2H3,(H,29,33)
• InChIKey: RFSDVSAOWBFHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-N-[1-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]propanamide
• IUPAC传统名: 3-(2-methoxyphenyl)-N-[1-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)pyrazol-4-yl]propanamide
• 别名: 3-(2-methoxyphenyl)-N-(1-{2-[4-(4-methylbenzyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.825082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0631914
• LogD (pH = 7.4): 2.0631928
• Log P: 2.0632086
• 摩尔折射率: 148.6957 cm^3
• 极化性: 51.920143 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.93
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 8