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

• ChemBase编号: 822119
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n1c(onc1C)c1ccc(NC(=O)N(Cc2cn(nc2)CC)CCOC)cc1
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1)c1onc(n1)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H24N6O3/c1-4-25-13-15(11-20-25)12-24(9-10-27-3)19(26)22-17-7-5-16(6-8-17)18-21-14(2)23-28-18/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,22,26)
• InChIKey: QMVWQCQYXCDTOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.678929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.186984
• LogD (pH = 7.4): 2.1870565
• Log P: 2.1870596
• 摩尔折射率: 129.0413 cm^3
• 极化性: 39.744038 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.21
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 8