N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 506529
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(Cc1cc([nH]n1)C1CC1)C
• InChI: InChI=1S/C23H31N5O3/c1-3-31-19-8-4-16(5-9-19)14-28-11-10-24-23(30)21(28)13-22(29)27(2)15-18-12-20(26-25-18)17-6-7-17/h4-5,8-9,12,17,21H,3,6-7,10-11,13-15H2,1-2H3,(H,24,30)(H,25,26)
• InChIKey: NGUKOQRYJJEHOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.535431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36421403
• LogD (pH = 7.4): 1.1115586
• Log P: 1.1377926
• 摩尔折射率: 118.9128 cm^3
• 极化性: 45.600975 Å^3
• 极化表面积: 90.56 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: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -2.11
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 7