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

• ChemBase编号: 835385
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CNC(=O)N)CC1)Cc1ccccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C17H22N6O3/c18-16(25)19-10-14(24)22-8-6-13(7-9-22)15-20-21-17(26)23(15)11-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,21,26)(H3,18,19,25)
• InChIKey: SPDLRMJNTZFRAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethylurea
• 别名: N-{2-[4-(4-benzyl-5-oxo-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: 10.499094
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.33702186
• LogD (pH = 7.4): -0.3373374
• Log P: -0.33701783
• 摩尔折射率: 94.1526 cm^3
• 极化性: 35.82795 Å^3
• 极化表面积: 120.13 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: 4
• 质子供体: 3
• Log P: -1.31
• LOG S: -2.0
• 极化表面积: 126.11 Å^2
• 可自由旋转的化学键: 5