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

• ChemBase编号: 663131
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n(ncc1)C(c1ccccc1)C)NC(=O)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1ccnn1C(c1ccccc1)C)Cc1onc(n1)CC
• InChI: InChI=1S/C19H24N6O2/c1-4-16-21-18(27-23-16)13-24(5-2)19(26)22-17-11-12-20-25(17)14(3)15-9-7-6-8-10-15/h6-12,14H,4-5,13H2,1-3H3,(H,22,26)
• InChIKey: MJFINYLUVJERBG-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-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-(1-phenylethyl)pyrazol-3-yl]urea
• 别名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N'-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.153059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1813936
• LogD (pH = 7.4): 3.1814487
• Log P: 3.1814501
• 摩尔折射率: 115.1348 cm^3
• 极化性: 38.36342 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: 2.32
• LOG S: -3.87
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7