N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methylacetamide

• ChemBase编号: 384065
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)CC2N(Cc3cocc3)CCNC2=O)C)ccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C)Cc1cocc1
• InChI: InChI=1S/C24H29N5O3/c1-17-11-18(2)29(26-17)21-6-4-5-19(12-21)14-27(3)23(30)13-22-24(31)25-8-9-28(22)15-20-7-10-32-16-20/h4-7,10-12,16,22H,8-9,13-15H2,1-3H3,(H,25,31)
• InChIKey: NGPWCNMTJSKWBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methylacetamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methylacetamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.758677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8756999
• LogD (pH = 7.4): 1.4701542
• Log P: 1.4866649
• 摩尔折射率: 122.809 cm^3
• 极化性: 47.17189 Å^3
• 极化表面积: 83.61 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: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.22
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 7