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

• ChemBase编号: 444833
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1c(C)c(nn1c1ccccc1)CC)Cc1onc(n1)CC
• InChI: InChI=1S/C20H26N6O2/c1-5-16-14(4)19(26(23-16)15-11-9-8-10-12-15)22-20(27)25(7-3)13-18-21-17(6-2)24-28-18/h8-12H,5-7,13H2,1-4H3,(H,22,27)
• InChIKey: YEVNXRODWDQNMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.392095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0460353
• LogD (pH = 7.4): 4.0461926
• Log P: 4.0461955
• 摩尔折射率: 109.8213 cm^3
• 极化性: 40.78636 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.2
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7