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

• ChemBase编号: 742787
• 分子式: C16H18ClN7O2
• 平均质量: 375.81282
• 单一同位素质量: 375.12105053
• SMILES: n1c(onc1CC)CN(C(=O)Nc1c(n2ncnc2)ccc(c1)Cl)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(Cl)ccc1n1cncn1)Cc1onc(n1)CC
• InChI: InChI=1S/C16H18ClN7O2/c1-3-14-21-15(26-22-14)8-23(4-2)16(25)20-12-7-11(17)5-6-13(12)24-10-18-9-19-24/h5-7,9-10H,3-4,8H2,1-2H3,(H,20,25)
• InChIKey: QGOWSYQYAHRBMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.106464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5299222
• LogD (pH = 7.4): 2.5300093
• Log P: 2.5300188
• 摩尔折射率: 100.2873 cm^3
• 极化性: 36.486046 Å^3
• 极化表面积: 101.97 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: 1
• Log P: 1.87
• LOG S: -3.54
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6