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

• ChemBase编号: 642112
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NC(Cc2[nH]nc(c2)C)C)c(cc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)c1nnc(o1)C)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H22N6O2/c1-10-5-6-14(17-24-22-13(4)26-17)9-16(10)20-18(25)19-11(2)7-15-8-12(3)21-23-15/h5-6,8-9,11H,7H2,1-4H3,(H,21,23)(H2,19,20,25)
• InChIKey: TWKHZBBBNIERSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.371113
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2990206
• LogD (pH = 7.4): 1.3003289
• Log P: 1.300346
• 摩尔折射率: 112.0567 cm^3
• 极化性: 37.120827 Å^3
• 极化表面积: 108.73 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: 3
• Log P: 1.36
• LOG S: -2.95
• 极化表面积: 108.73 Å^2
• 可自由旋转的化学键: 5