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

• ChemBase编号: 710487
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)NCCc2nc(on2)C2CC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cn1nc(cc1C)C)NCCc1noc(n1)C1CC1
• InChI: InChI=1S/C20H24N6O2/c1-13-11-14(2)26(24-13)12-15-3-7-17(8-4-15)22-20(27)21-10-9-18-23-19(28-25-18)16-5-6-16/h3-4,7-8,11,16H,5-6,9-10,12H2,1-2H3,(H2,21,22,27)
• InChIKey: KBZHLWYUUNFKBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.665195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8221016
• LogD (pH = 7.4): 2.8248336
• Log P: 2.824869
• 摩尔折射率: 119.0303 cm^3
• 极化性: 39.322144 Å^3
• 极化表面积: 97.87 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: 1.43
• LOG S: -3.19
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 7