1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(1-propyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 736905
• 分子式: C12H18N6O2
• 平均质量: 278.31032
• 单一同位素质量: 278.14912385
• SMILES: c1(ncn(n1)CCC)NC(=O)NCc1onc(c1)CC
• Canonical SMILES: CCCn1cnc(n1)NC(=O)NCc1onc(c1)CC
• InChI: InChI=1S/C12H18N6O2/c1-3-5-18-8-14-11(16-18)15-12(19)13-7-10-6-9(4-2)17-20-10/h6,8H,3-5,7H2,1-2H3,(H2,13,15,16,19)
• InChIKey: LDDXMBMKYPPJLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(1-propyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(1-propyl-1,2,4-triazol-3-yl)urea
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-N'-(1-propyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.672425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2414656
• LogD (pH = 7.4): 1.2414471
• Log P: 1.2414691
• 摩尔折射率: 86.941 cm^3
• 极化性: 27.005653 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.36
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6