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

• ChemBase编号: 574957
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)N(Cc1onc(n1)c1cccnc1)C)C
• InChI: InChI=1S/C18H23N7O2/c1-5-9-25-13(3)16(12(2)22-25)21-18(26)24(4)11-15-20-17(23-27-15)14-7-6-8-19-10-14/h6-8,10H,5,9,11H2,1-4H3,(H,21,26)
• InChIKey: IUWQPEAXABYQLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.291483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8747427
• LogD (pH = 7.4): 1.8810672
• Log P: 1.8812028
• 摩尔折射率: 125.1182 cm^3
• 极化性: 38.085907 Å^3
• 极化表面积: 101.97 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: 1
• Log P: 2.48
• LOG S: -4.01
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6