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

• ChemBase编号: 681056
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)NCC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCNC(=O)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-2-23-21(27)15-26-13-12-20-19(14-26)22(25-24-20)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,23,27)(H,24,25)
• InChIKey: QMSMSYNSJSUCRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.368674
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5029806
• LogD (pH = 7.4): 2.7710357
• Log P: 2.8818405
• 摩尔折射率: 109.0381 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.8
• LOG S: -5.07
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5