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

• ChemBase编号: 860554
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1ccc(c2nc(no2)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)c1onc(n1)C)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C17H21N7O2/c1-11-19-13(3)24(22-11)10-4-9-18-17(25)21-15-7-5-14(6-8-15)16-20-12(2)23-26-16/h5-8H,4,9-10H2,1-3H3,(H2,18,21,25)
• InChIKey: AOIPMRDSWPPEEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.86375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9439245
• LogD (pH = 7.4): 1.9448625
• Log P: 1.944876
• 摩尔折射率: 120.9335 cm^3
• 极化性: 36.2621 Å^3
• 极化表面积: 110.76 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: 1.23
• LOG S: -2.84
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6