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

• ChemBase编号: 625746
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: n1n(c(cc1CNC(=O)CC1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C23H27N5O2/c1-16-12-19(26-27(16)2)14-25-22(29)13-21-23(30)24-10-11-28(21)15-18-8-5-7-17-6-3-4-9-20(17)18/h3-9,12,21H,10-11,13-15H2,1-2H3,(H,24,30)(H,25,29)
• InChIKey: DTUFPYBJKKTBFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.828238
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1498424
• LogD (pH = 7.4): 1.2450185
• Log P: 1.4043633
• 摩尔折射率: 127.2771 cm^3
• 极化性: 45.701138 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.58
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6