N-methyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 684746
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C25H31N5O2/c1-3-7-20-14-21(28-27-20)17-29(2)24(31)15-23-25(32)26-12-13-30(23)16-19-10-6-9-18-8-4-5-11-22(18)19/h4-6,8-11,14,23H,3,7,12-13,15-17H2,1-2H3,(H,26,32)(H,27,28)
• InChIKey: KSPPJYLHCRXRIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: N-methyl-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.916564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.87616736
• LogD (pH = 7.4): 2.2985582
• Log P: 2.4714544
• 摩尔折射率: 126.0828 cm^3
• 极化性: 49.47037 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 3.61
• LOG S: -3.58
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6