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

• ChemBase编号: 725135
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)NCc2n(cnn2)CCC)cc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C16H19N7O2/c1-3-8-23-10-18-21-14(23)9-17-16(24)19-13-6-4-12(5-7-13)15-22-20-11(2)25-15/h4-7,10H,3,8-9H2,1-2H3,(H2,17,19,24)
• InChIKey: VILYOPMPEHJLAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.22
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 0.26

JChem

• 摩尔折射率: 106.2422 cm^3
• 极化性: 34.512527 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
• Acid pKa: 12.853474
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.051967096
• LogD (pH = 7.4): 0.052082777
• Log P: 0.05208572