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

• ChemBase编号: 455770
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: c1(NC(=O)N(Cc2nnc(o2)CC)CC)n(ncc1)Cc1occc1
• Canonical SMILES: CCN(C(=O)Nc1ccnn1Cc1ccco1)Cc1nnc(o1)CC
• InChI: InChI=1S/C16H20N6O3/c1-3-14-19-20-15(25-14)11-21(4-2)16(23)18-13-7-8-17-22(13)10-12-6-5-9-24-12/h5-9H,3-4,10-11H2,1-2H3,(H,18,23)
• InChIKey: IDQUJVDACKKRMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.162721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58606356
• LogD (pH = 7.4): 0.58612
• Log P: 0.58612144
• 摩尔折射率: 103.2327 cm^3
• 极化性: 33.479507 Å^3
• 极化表面积: 102.22 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: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.68
• 极化表面积: 102.22 Å^2
• 可自由旋转的化学键: 7