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

• ChemBase编号: 412153
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)Nc1cc(c2nnc(o2)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCc1c(C)nn(c1C)CC)c1nnc(o1)C
• InChI: InChI=1S/C19H24N6O3/c1-6-25-12(3)15(11(2)24-25)10-20-19(26)21-16-9-14(7-8-17(16)27-5)18-23-22-13(4)28-18/h7-9H,6,10H2,1-5H3,(H2,20,21,26)
• InChIKey: LXPJFCCTOIZBQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.803792
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9108184
• LogD (pH = 7.4): 0.91272193
• Log P: 0.91276276
• 摩尔折射率: 129.4313 cm^3
• 极化性: 39.575073 Å^3
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.97
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 6