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

• ChemBase编号: 462593
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)NC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CNC(=O)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-22-20(26)14-25-12-11-19-18(13-25)21(24-23-19)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: AVWLVGNHDGQEER-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]acetamide
• IUPAC传统名: N-methyl-2-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide
• 别名: 2-(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.371634
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1750917
• LogD (pH = 7.4): 2.4208975
• Log P: 2.5250325
• 摩尔折射率: 104.2895 cm^3
• 极化性: 42.09807 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: 3.27
• LOG S: -4.52
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4