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

• ChemBase编号: 380254
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c12c(n[nH]c2CCN(C(=O)c2n(cnc2)C)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cn1cncc1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H21N5O/c1-27-15-24-13-21(27)23(29)28-12-11-20-19(14-28)22(26-25-20)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,13,15H,11-12,14H2,1H3,(H,25,26)
• InChIKey: CSMASGHPGOEFLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-imidazole
• IUPAC传统名: 1-methyl-5-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]imidazole
• 别名: 3-biphenyl-4-yl-5-[(1-methyl-1H-imidazol-5-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6264236
• LogD (pH = 7.4): 2.7348444
• Log P: 2.7365918
• 摩尔折射率: 114.1567 cm^3
• 极化性: 44.87867 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.13
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3