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

• ChemBase编号: 746857
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(nn1C)c1ccccn1)Cc1nnc(o1)CC
• InChI: InChI=1S/C17H21N7O2/c1-4-15-20-21-16(26-15)11-24(5-2)17(25)19-14-10-13(22-23(14)3)12-8-6-7-9-18-12/h6-10H,4-5,11H2,1-3H3,(H,19,25)
• InChIKey: IPKJXEIDVNMTHU-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-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-methyl-5-(pyridin-2-yl)pyrazol-3-yl]urea
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N'-(1-methyl-3-pyridin-2-yl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.110778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0026305
• LogD (pH = 7.4): 1.0026542
• Log P: 1.0026553
• 摩尔折射率: 108.4645 cm^3
• 极化性: 36.98366 Å^3
• 极化表面积: 101.97 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: 0.92
• LOG S: -2.58
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6