3-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-ol

• ChemBase编号: 361510
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c12c(n[nH]c1CCN(C2)CCCO)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OCCCN1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H25N3O/c26-15-7-13-25-14-12-20-19(16-25)22(24-23-20)21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,21,26H,7,12-16H2,(H,23,24)
• InChIKey: WRFWPJMEZVKHKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-ol
• IUPAC传统名: 3-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-ol
• 别名: 3-[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-ol

理论计算性质

JChem

• Log P: 2.9623728
• 摩尔折射率: 106.7262 cm^3
• 极化性: 40.48646 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.369215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.69402695
• LogD (pH = 7.4): 2.4228032

Provided by Chembridge

• Log P: 2.87
• LOG S: -3.18
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2