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

• ChemBase编号: 454972
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)OC)NC(=O)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(nn1c1ccc(cc1)OC)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C19H24N6O3/c1-5-17-21-22-18(28-17)12-24(6-2)19(26)20-16-11-13(3)23-25(16)14-7-9-15(27-4)10-8-14/h7-11H,5-6,12H2,1-4H3,(H,20,26)
• InChIKey: DPAXLAOSUWSIBM-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-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]urea
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N'-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]urea

理论计算性质

Provided by Chembridge

• LOG S: -4.29
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.68

JChem

• 摩尔折射率: 106.7422 cm^3
• 极化性: 39.72046 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.894488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4328306
• LogD (pH = 7.4): 1.4330548
• Log P: 1.433059