N-ethyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 594001
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)CCn1cccn1
• InChI: InChI=1S/C24H29N5O2/c1-2-27(14-15-29-12-5-10-26-29)23(30)17-22-24(31)25-11-13-28(22)18-19-8-9-20-6-3-4-7-21(20)16-19/h3-10,12,16,22H,2,11,13-15,17-18H2,1H3,(H,25,31)
• InChIKey: NOUZOFKXVYXPDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: N-ethyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: N-ethyl-2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.134824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56150913
• LogD (pH = 7.4): 1.7029485
• Log P: 1.7810619
• 摩尔折射率: 131.7713 cm^3
• 极化性: 47.708588 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -2.57
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7