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

• ChemBase编号: 491469
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nc(no1)CC)c1c(NC(=O)N(CCCc2cn(nc2)C)C)cccc1
• Canonical SMILES: CCc1noc(n1)c1ccccc1NC(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C19H24N6O2/c1-4-17-22-18(27-23-17)15-9-5-6-10-16(15)21-19(26)24(2)11-7-8-14-12-20-25(3)13-14/h5-6,9-10,12-13H,4,7-8,11H2,1-3H3,(H,21,26)
• InChIKey: YRKUGKVYZBWPCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.0172825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.299746
• LogD (pH = 7.4): 3.2998385
• Log P: 3.29985
• 摩尔折射率: 127.2321 cm^3
• 极化性: 39.036415 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.41
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7