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

• ChemBase编号: 754903
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(c(c(nn1C)CC)CC)NC(=O)NC(c1nc(no1)c1cnccc1)C
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)NC(c1onc(n1)c1cccnc1)C)C
• InChI: InChI=1S/C18H23N7O2/c1-5-13-14(6-2)23-25(4)16(13)22-18(26)20-11(3)17-21-15(24-27-17)12-8-7-9-19-10-12/h7-11H,5-6H2,1-4H3,(H2,20,22,26)
• InChIKey: BPDKJEHSASDXAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.806017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.708429
• LogD (pH = 7.4): 2.7145076
• Log P: 2.714586
• 摩尔折射率: 123.8155 cm^3
• 极化性: 38.087105 Å^3
• 极化表面积: 110.76 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: 6
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.62
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6