2-benzyl-N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 599635
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)N1C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)N1CCNC(=O)C1Cc1ccccc1)C
• InChI: InChI=1S/C20H27N5O2/c1-4-11-25-15(3)18(14(2)23-25)22-20(27)24-12-10-21-19(26)17(24)13-16-8-6-5-7-9-16/h5-9,17H,4,10-13H2,1-3H3,(H,21,26)(H,22,27)
• InChIKey: MABBZGJBCHLBAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-benzyl-N-(3,5-dimethyl-1-propylpyrazol-4-yl)-3-oxopiperazine-1-carboxamide
• 别名: 2-benzyl-N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.254164
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9104828
• LogD (pH = 7.4): 1.9111007
• Log P: 1.9111671
• 摩尔折射率: 117.2557 cm^3
• 极化性: 39.571507 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.34
• LOG S: -3.04
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5