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

• ChemBase编号: 519004
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1cc(c2nnc(o2)C)ccc1C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1cc(ccc1C)c1nnc(o1)C
• InChI: InChI=1S/C18H22N6O3/c1-11-5-6-13(17-23-22-12(2)27-17)9-14(11)20-18(25)21-15(10-26-4)16-7-8-19-24(16)3/h5-9,15H,10H2,1-4H3,(H2,20,21,25)
• InChIKey: CGAWQZONZPOMRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.331899
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.82880783
• LogD (pH = 7.4): 0.8289069
• Log P: 0.8289087
• 摩尔折射率: 124.1107 cm^3
• 极化性: 37.83645 Å^3
• 极化表面积: 107.1 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: 0.12
• LOG S: -3.31
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 6