1-methyl-3-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}urea

• ChemBase编号: 828420
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(NC(=O)N(Cc2nc(no2)c2ccncc2)C)c2c(nn1C)CCC2
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)Nc1n(C)nc2c1CCC2
• InChI: InChI=1S/C17H19N7O2/c1-23(10-14-19-15(22-26-14)11-6-8-18-9-7-11)17(25)20-16-12-4-3-5-13(12)21-24(16)2/h6-9H,3-5,10H2,1-2H3,(H,20,25)
• InChIKey: LTAQFVCJMUOFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}urea
• IUPAC传统名: 1-methyl-3-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}urea
• 别名: N-methyl-N'-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.712824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5340992
• LogD (pH = 7.4): 1.5349919
• Log P: 1.5350035
• 摩尔折射率: 117.8151 cm^3
• 极化性: 35.53501 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.2
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4