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

• ChemBase编号: 668501
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: C(=O)(Nc1cc(n2cnnc2)ccc1CC)N(Cc1nnc(o1)C)C
• Canonical SMILES: CCc1ccc(cc1NC(=O)N(Cc1nnc(o1)C)C)n1cnnc1
• InChI: InChI=1S/C16H19N7O2/c1-4-12-5-6-13(23-9-17-18-10-23)7-14(12)19-16(24)22(3)8-15-21-20-11(2)25-15/h5-7,9-10H,4,8H2,1-3H3,(H,19,24)
• InChIKey: RDVMWZAKICGXBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.012526045
• LogD (pH = 7.4): -0.012392589
• Log P: -0.012390309
• 摩尔折射率: 106.5038 cm^3
• 极化性: 34.50566 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.35
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 5