3-ethyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(1-methyl-1H-indazol-6-yl)urea

• ChemBase编号: 564038
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1c(onc1CC)CN(C(=O)Nc1cc2n(ncc2cc1)C)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)n(C)nc2)Cc1onc(n1)CC
• InChI: InChI=1S/C16H20N6O2/c1-4-14-19-15(24-20-14)10-22(5-2)16(23)18-12-7-6-11-9-17-21(3)13(11)8-12/h6-9H,4-5,10H2,1-3H3,(H,18,23)
• InChIKey: OORDMKQPWZTUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(1-methyl-1H-indazol-6-yl)urea
• IUPAC传统名: 3-ethyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(1-methylindazol-6-yl)urea
• 别名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N'-(1-methyl-1H-indazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 12.942364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1654208
• LogD (pH = 7.4): 2.1654346
• Log P: 2.1654358
• 摩尔折射率: 103.1778 cm^3
• 极化性: 34.415737 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.83
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5