N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 414237
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: C(C(=O)N(Cc1cn(nc1)C)C(C)C)C1N(Cc2c3c(ccc2)cccc3)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)Cc1cnn(c1)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H31N5O2/c1-18(2)30(16-19-14-27-28(3)15-19)24(31)13-23-25(32)26-11-12-29(23)17-21-9-6-8-20-7-4-5-10-22(20)21/h4-10,14-15,18,23H,11-13,16-17H2,1-3H3,(H,26,32)
• InChIKey: FUJRKYHGAYXWKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.151033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6217214
• LogD (pH = 7.4): 1.9780056
• Log P: 2.1203892
• 摩尔折射率: 136.7137 cm^3
• 极化性: 49.468212 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -2.69
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6