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

• ChemBase编号: 488739
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)N(Cc2nc(on2)C(C)C)C)cc1
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)18-21-17(23-27-18)11-24(5)19(26)20-15-6-8-16(9-7-15)25-14(4)10-13(3)22-25/h6-10,12H,11H2,1-5H3,(H,20,26)
• InChIKey: IIFJTFBMKUOAQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.592038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2645307
• LogD (pH = 7.4): 3.2658281
• Log P: 3.2658446
• 摩尔折射率: 105.8755 cm^3
• 极化性: 38.9437 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.91
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5