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

• ChemBase编号: 484557
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)N(Cc2nc(on2)C)C(C)C)cc1
• Canonical SMILES: Cc1onc(n1)CN(C(=O)Nc1ccc(cc1)Cn1nc(cc1C)C)C(C)C
• InChI: InChI=1S/C20H26N6O2/c1-13(2)25(12-19-21-16(5)28-24-19)20(27)22-18-8-6-17(7-9-18)11-26-15(4)10-14(3)23-26/h6-10,13H,11-12H2,1-5H3,(H,22,27)
• InChIKey: OMAIWECCYLWSKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.425623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9119895
• LogD (pH = 7.4): 2.9147215
• Log P: 2.9147568
• 摩尔折射率: 120.9958 cm^3
• 极化性: 40.041485 Å^3
• 极化表面积: 89.08 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: 1
• Log P: 2.03
• LOG S: -3.72
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6