N-methyl-2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide

• ChemBase编号: 571319
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c12c(n[nH]c2CCN(C1)C(C(=O)NC)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CNC(=O)C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C22H24N4O/c1-15(22(27)23-2)26-13-12-20-19(14-26)21(25-24-20)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: GTQCSWDCJBNPAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide
• IUPAC传统名: N-methyl-2-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide
• 别名: 2-(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.371298
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4765881
• LogD (pH = 7.4): 2.913311
• Log P: 3.0937967
• 摩尔折射率: 108.7834 cm^3
• 极化性: 43.945072 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.61
• LOG S: -4.91
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4