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

• ChemBase编号: 536519
• 分子式: C15H18N6O3
• 平均质量: 330.34182
• 单一同位素质量: 330.14403847
• SMILES: c1(NC(=O)N(Cc2nc(on2)C)CC)n(ncc1)Cc1occc1
• Canonical SMILES: CCN(C(=O)Nc1ccnn1Cc1ccco1)Cc1noc(n1)C
• InChI: InChI=1S/C15H18N6O3/c1-3-20(10-13-17-11(2)24-19-13)15(22)18-14-6-7-16-21(14)9-12-5-4-8-23-12/h4-8H,3,9-10H2,1-2H3,(H,18,22)
• InChIKey: NJXUMUCWDWMOBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.164516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.177524
• LogD (pH = 7.4): 1.1775804
• Log P: 1.1775818
• 摩尔折射率: 98.48 cm^3
• 极化性: 31.655077 Å^3
• 极化表面积: 102.22 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: 1
• Log P: 0.6
• LOG S: -2.12
• 极化表面积: 102.22 Å^2
• 可自由旋转的化学键: 6