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

• ChemBase编号: 743674
• 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(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1ccnn1C(c1ccccc1)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C19H24N6O2/c1-4-17-22-23-18(27-17)13-24(5-2)19(26)21-16-11-12-20-25(16)14(3)15-9-7-6-8-10-15/h6-12,14H,4-5,13H2,1-3H3,(H,21,26)
• InChIKey: BEQZFFSUWVBKDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1531105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9423932
• LogD (pH = 7.4): 1.9424484
• Log P: 1.9424498
• 摩尔折射率: 115.2606 cm^3
• 极化性: 38.36371 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