1-[4-(butan-2-yl)phenyl]-3-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase编号: 396883
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)Nc1ccc(cc1)C(CC)C
• Canonical SMILES: CCC(c1ccc(cc1)NC(=O)NCc1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C14H19N5O2/c1-3-9(2)10-4-6-11(7-5-10)16-13(20)15-8-12-17-14(21)19-18-12/h4-7,9H,3,8H2,1-2H3,(H2,15,16,20)(H2,17,18,19,21)
• InChIKey: RBCKDCLZUAGJCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(butan-2-yl)phenyl]-3-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]urea
• IUPAC传统名: 3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-[4-(sec-butyl)phenyl]urea
• 别名: N-(4-sec-butylphenyl)-N'-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 8.413001
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.9316447
• LogD (pH = 7.4): 1.8950658
• Log P: 1.9321351
• 摩尔折射率: 79.8927 cm^3
• 极化性: 29.691738 Å^3
• 极化表面积: 94.62 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: 4
• Log P: 1.36
• LOG S: -2.47
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 5