N-{2-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}acetamide

• ChemBase编号: 633511
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c12c(n[nH]c1CCN(C2)CCNC(=O)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(=O)NCCN1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-17(28)24-13-15-27-14-12-21-20(16-27)23(26-25-21)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,22H,12-16H2,1H3,(H,24,28)(H,25,26)
• InChIKey: FBUOERGPFQCNIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}acetamide
• 别名: N-{2-[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.350986
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1081157
• LogD (pH = 7.4): 2.4697828
• Log P: 2.6143777
• 摩尔折射率: 112.9621 cm^3
• 极化性: 42.905613 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.15
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6