N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 731290
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1c(cc([nH]1)CNC(=O)CC1C(=O)NCCN1CCC(C)C)C(C)(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C19H33N5O2/c1-13(2)6-8-24-9-7-20-18(26)15(24)11-17(25)21-12-14-10-16(23-22-14)19(3,4)5/h10,13,15H,6-9,11-12H2,1-5H3,(H,20,26)(H,21,25)(H,22,23)
• InChIKey: DVYCEOCRFZJMJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.860987
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.23726927
• LogD (pH = 7.4): 1.3975267
• Log P: 1.74753
• 摩尔折射率: 102.9644 cm^3
• 极化性: 39.73999 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 1.2
• LOG S: -2.88
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8