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

• ChemBase编号: 630388
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Nc1c(C)cnn1C1CCCC1
• InChI: InChI=1S/C16H24N6O3/c1-11-9-18-22(12-5-3-4-6-12)15(11)20-16(23)17-8-7-14-19-13(10-24-2)21-25-14/h9,12H,3-8,10H2,1-2H3,(H2,17,20,23)
• InChIKey: KDMIEFLFRIUMBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.876539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5480013
• LogD (pH = 7.4): 1.5480528
• Log P: 1.5480535
• 摩尔折射率: 104.4384 cm^3
• 极化性: 34.345734 Å^3
• 极化表面积: 107.1 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: 6
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.93
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7