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

• ChemBase编号: 756789
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(noc1CC(C)C)CN(C(=O)Nc1ccc(c2[nH]ncc2)cc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)c1ccn[nH]1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H24N6O2/c1-4-25(12-17-22-18(27-24-17)11-13(2)3)19(26)21-15-7-5-14(6-8-15)16-9-10-20-23-16/h5-10,13H,4,11-12H2,1-3H3,(H,20,23)(H,21,26)
• InChIKey: GFWQNSBCCMZJBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.062668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2951357
• LogD (pH = 7.4): 3.2952921
• Log P: 3.2953033
• 摩尔折射率: 105.7974 cm^3
• 极化性: 39.761116 Å^3
• 极化表面积: 99.94 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: 5
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.38
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 7