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

• ChemBase编号: 865547
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)N(CCn2nccc2)CC)c(cc1)OC
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1OC)c1nnc(o1)C)CCn1cccn1
• InChI: InChI=1S/C18H22N6O3/c1-4-23(10-11-24-9-5-8-19-24)18(25)20-15-12-14(6-7-16(15)26-3)17-22-21-13(2)27-17/h5-9,12H,4,10-11H2,1-3H3,(H,20,25)
• InChIKey: NQGKAKVICISUEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.706058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88262206
• LogD (pH = 7.4): 0.88273305
• Log P: 0.8827551
• 摩尔折射率: 124.0632 cm^3
• 极化性: 37.976616 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.43
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7