5-(oxolan-2-ylmethyl)-3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 751472
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: c12c(n[nH]c1CCN(C2)CC1OCCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: C1COC(C1)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O/c1-2-5-17(6-3-1)18-8-10-19(11-9-18)23-21-16-26(13-12-22(21)24-25-23)15-20-7-4-14-27-20/h1-3,5-6,8-11,20H,4,7,12-16H2,(H,24,25)
• InChIKey: ITWVJCPTDJKPJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-ylmethyl)-3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(oxolan-2-ylmethyl)-3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-biphenyl-4-yl-5-(tetrahydrofuran-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.391104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3701845
• LogD (pH = 7.4): 3.1437821
• Log P: 4.048905
• 摩尔折射率: 109.7407 cm^3
• 极化性: 44.574997 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.05
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4