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

• ChemBase编号: 794330
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c12c(n[nH]c1CCN(C2)CC1COCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: C1OCC(C1)CN1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H27N3O/c1-3-7-19(8-4-1)23(20-9-5-2-6-10-20)24-21-16-27(13-11-22(21)25-26-24)15-18-12-14-28-17-18/h1-10,18,23H,11-17H2,(H,25,26)
• InChIKey: HYXUUGGPTPQHJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96678096
• LogD (pH = 7.4): 2.7411315
• Log P: 3.61129
• 摩尔折射率: 114.1622 cm^3
• 极化性: 43.515446 Å^3
• 极化表面积: 41.15 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: 3.4
• LOG S: -4.55
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5