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

• ChemBase编号: 599430
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(c1onc(n1)CC(C)C)NC(=O)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C16H24N6O2/c1-9(2)7-13-18-15(24-21-13)10(3)17-16(23)19-14-8-12(11-5-6-11)20-22(14)4/h8-11H,5-7H2,1-4H3,(H2,17,19,23)
• InChIKey: YMBPSEYJLKHKOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.294042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6280172
• LogD (pH = 7.4): 2.62833
• Log P: 2.6283345
• 摩尔折射率: 102.0923 cm^3
• 极化性: 33.532288 Å^3
• 极化表面积: 97.87 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: 2
• Log P: 2.23
• LOG S: -3.53
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6