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

• ChemBase编号: 488666
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2c(nn1C)CCC2)NC(=O)Cn1nc(c(c1)CCC)c1cnccc1
• Canonical SMILES: CCCc1cn(nc1c1cccnc1)CC(=O)Nc1n(C)nc2c1CCC2
• InChI: InChI=1S/C20H24N6O/c1-3-6-15-12-26(24-19(15)14-7-5-10-21-11-14)13-18(27)22-20-16-8-4-9-17(16)23-25(20)2/h5,7,10-12H,3-4,6,8-9,13H2,1-2H3,(H,22,27)
• InChIKey: HVDFWDIQQMCUHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.517236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9116101
• LogD (pH = 7.4): 2.9298666
• Log P: 2.9301057
• 摩尔折射率: 126.7879 cm^3
• 极化性: 40.317223 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.67
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6