1-(2,2-dimethyloxan-4-yl)-3-(1-ethyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 407281
• 分子式: C12H21N5O2
• 平均质量: 267.32744
• 单一同位素质量: 267.16952494
• SMILES: c1(ncn(n1)CC)NC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: CCn1cnc(n1)NC(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C12H21N5O2/c1-4-17-8-13-10(16-17)15-11(18)14-9-5-6-19-12(2,3)7-9/h8-9H,4-7H2,1-3H3,(H2,14,15,16,18)
• InChIKey: VSMURVAWRLDLLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethyloxan-4-yl)-3-(1-ethyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-(2,2-dimethyloxan-4-yl)-3-(1-ethyl-1,2,4-triazol-3-yl)urea
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N'-(1-ethyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.677941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.53635854
• LogD (pH = 7.4): 0.53633714
• Log P: 0.5363589
• 摩尔折射率: 84.799 cm^3
• 极化性: 26.958311 Å^3
• 极化表面积: 81.07 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: 2
• Log P: 0.92
• LOG S: -1.94
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 3