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

• ChemBase编号: 700555
• 分子式: C26H26N4
• 平均质量: 394.51144
• 单一同位素质量: 394.21574685
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ncccc1C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1cccnc1CN1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H26N4/c1-19-9-8-15-27-24(19)18-30-16-14-23-22(17-30)26(29-28-23)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-13,15,25H,14,16-18H2,1H3,(H,28,29)
• InChIKey: ORPFEXFBZYHJBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1328979
• LogD (pH = 7.4): 4.5343366
• Log P: 4.694209
• 摩尔折射率: 122.5432 cm^3
• 极化性: 46.67553 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 4.14
• LOG S: -3.3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5