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

• ChemBase编号: 481894
• 分子式: C19H25N7O3
• 平均质量: 399.4469
• 单一同位素质量: 399.2018877
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NCc1nc([nH]n1)N)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C19H25N7O3/c1-2-3-9-25-10-11-26(18(29)17(25)28)15(13-7-5-4-6-8-13)16(27)21-12-14-22-19(20)24-23-14/h4-8,15H,2-3,9-12H2,1H3,(H,21,27)(H3,20,22,23,24)
• InChIKey: NDNFBXRIJOBORN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.367656
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.750968
• LogD (pH = 7.4): 0.723846
• Log P: 0.7671695
• 摩尔折射率: 107.8943 cm^3
• 极化性: 40.206936 Å^3
• 极化表面积: 137.31 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: 5
• 质子供体: 3
• Log P: -0.51
• LOG S: -3.02
• 极化表面积: 137.31 Å^2
• 可自由旋转的化学键: 8