{2-[3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 694287
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)CNC(=O)N)CCC1)c1ccccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C17H22N6O3/c1-21-17(26)23(13-7-3-2-4-8-13)15(20-21)12-6-5-9-22(11-12)14(24)10-19-16(18)25/h2-4,7-8,12H,5-6,9-11H2,1H3,(H3,18,19,25)
• InChIKey: AXHUKJYMLKKWJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethylurea
• 别名: N-{2-[3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}urea

理论计算性质

JChem

• Acid pKa: 14.648596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.02394899
• LogD (pH = 7.4): -0.023949003
• Log P: -0.023948988
• 摩尔折射率: 94.0603 cm^3
• 极化性: 35.814102 Å^3
• 极化表面积: 111.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.52
• LOG S: -1.82
• 极化表面积: 115.25 Å^2
• 可自由旋转的化学键: 4