2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-phenylacetamide

• ChemBase编号: 779580
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NCc1n(nc(c1)C)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C22H29N5O3/c1-4-5-11-26-12-13-27(22(30)21(26)29)19(17-9-7-6-8-10-17)20(28)23-15-18-14-16(2)24-25(18)3/h6-10,14,19H,4-5,11-13,15H2,1-3H3,(H,23,28)
• InChIKey: PSFZRFUTKGWGAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-phenylacetamide
• IUPAC传统名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-phenylacetamide
• 别名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.473997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2034444
• LogD (pH = 7.4): 1.2042812
• Log P: 1.2042922
• 摩尔折射率: 124.7208 cm^3
• 极化性: 43.422737 Å^3
• 极化表面积: 87.54 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: 1
• Log P: 0.48
• LOG S: -4.5
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 8