3-(diphenylmethyl)-5-(3-methoxypropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 599764
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c12c(n[nH]c1CCN(C2)CCCOC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COCCCN1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-27-16-8-14-26-15-13-21-20(17-26)23(25-24-21)22(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,22H,8,13-17H2,1H3,(H,24,25)
• InChIKey: HCSHFFQXJUNYPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3812275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9096578
• LogD (pH = 7.4): 2.6827908
• Log P: 3.6054993
• 摩尔折射率: 111.4774 cm^3
• 极化性: 42.406784 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.22
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7