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

• ChemBase编号: 587775
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1n(C)nc(c1C)c1ccccc1)Cc1nnc(o1)CC
• InChI: InChI=1S/C19H24N6O2/c1-5-15-21-22-16(27-15)12-25(6-2)19(26)20-18-13(3)17(23-24(18)4)14-10-8-7-9-11-14/h7-11H,5-6,12H2,1-4H3,(H,20,26)
• InChIKey: NDOJDQSYCIJETK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.730293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3478374
• LogD (pH = 7.4): 2.3478978
• Log P: 2.3478987
• 摩尔折射率: 116.0346 cm^3
• 极化性: 39.617157 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.22
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6