N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 766645
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C16H20N4O2/c1-11-5-2-8-14(21)20(11)10-4-9-17-16(22)15-12-6-3-7-13(12)18-19-15/h2,5,8H,3-4,6-7,9-10H2,1H3,(H,17,22)(H,18,19)
• InChIKey: BRFQCCFFCQZAOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.049023
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.84041697
• LogD (pH = 7.4): 0.8404202
• Log P: 0.8404212
• 摩尔折射率: 87.9187 cm^3
• 极化性: 31.213936 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.22
• LOG S: -2.89
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5