1-methyl-2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-pyrrole

• ChemBase编号: 530880
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: c12c(n[nH]c2CCN(C(=O)c2n(ccc2)C)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cn1cccc1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H22N4O/c1-27-14-5-8-22(27)24(29)28-15-13-21-20(16-28)23(26-25-21)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-12,14H,13,15-16H2,1H3,(H,25,26)
• InChIKey: WOISXVJDOADTKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064691
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9348533
• LogD (pH = 7.4): 3.9349446
• Log P: 3.9349458
• 摩尔折射率: 115.9607 cm^3
• 极化性: 45.807106 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.22
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3