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

• ChemBase编号: 471102
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(noc1CN(C(=O)Nc1cc(c2[nH]ncc2)ccc1)CC)C(C)C
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)c1ccn[nH]1)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C18H22N6O2/c1-4-24(11-16-21-17(12(2)3)23-26-16)18(25)20-14-7-5-6-13(10-14)15-8-9-19-22-15/h5-10,12H,4,11H2,1-3H3,(H,19,22)(H,20,25)
• InChIKey: JKLGHTNFXFVQDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.912491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.103638
• LogD (pH = 7.4): 3.10378
• Log P: 3.103795
• 摩尔折射率: 101.2223 cm^3
• 极化性: 37.922245 Å^3
• 极化表面积: 99.94 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: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.56
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 6