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

• ChemBase编号: 320789
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(nnc([nH]1)C)c1cc(NC(=O)NC2CCOCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nnc([nH]1)C)NC1CCOCC1
• InChI: InChI=1S/C15H19N5O2/c1-10-16-14(20-19-10)11-3-2-4-13(9-11)18-15(21)17-12-5-7-22-8-6-12/h2-4,9,12H,5-8H2,1H3,(H,16,19,20)(H2,17,18,21)
• InChIKey: YJYBYXIUZODBOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1-(oxan-4-yl)urea
• IUPAC传统名: 3-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1-(oxan-4-yl)urea
• 别名: N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-N'-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.522038
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.12978953
• LogD (pH = 7.4): 0.13087961
• Log P: 0.13118611
• 摩尔折射率: 95.6832 cm^3
• 极化性: 31.651686 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.02
• LOG S: -2.73
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 3