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

• ChemBase编号: 496299
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)N(Cc2nnc(o2)CC)C)cccc1
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1ccccc1n1nc(cc1C)C)C
• InChI: InChI=1S/C18H22N6O2/c1-5-16-20-21-17(26-16)11-23(4)18(25)19-14-8-6-7-9-15(14)24-13(3)10-12(2)22-24/h6-10H,5,11H2,1-4H3,(H,19,25)
• InChIKey: KVLYJNPUSPEDJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.461962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3429234
• LogD (pH = 7.4): 1.3441731
• Log P: 1.3441926
• 摩尔折射率: 101.4268 cm^3
• 极化性: 37.111847 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.88
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5