N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 330288
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: C(C1C(=O)NCCN1CCC(C)C)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(CCc1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C19H33N5O2/c1-13(2)6-10-24-11-8-20-19(26)17(24)12-18(25)23(5)9-7-16-14(3)21-22-15(16)4/h13,17H,6-12H2,1-5H3,(H,20,26)(H,21,22)
• InChIKey: GFCDVDADBIQKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.976245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2276783
• LogD (pH = 7.4): 0.4013166
• Log P: 0.73989105
• 摩尔折射率: 104.1859 cm^3
• 极化性: 39.664307 Å^3
• 极化表面积: 81.33 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -1.97
• 极化表面积: 81.33 Å^2