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

• ChemBase编号: 822623
• 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)c2nn(cc2)C)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H21N5O/c1-27-13-11-21(26-27)23(29)28-14-12-20-19(15-28)22(25-24-20)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-11,13H,12,14-15H2,1H3,(H,24,25)
• InChIKey: VYQFZVDBRUKWEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 124.9591 cm^3
• 极化性: 44.876057 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
• Acid pKa: 14.064689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.525001
• LogD (pH = 7.4): 3.5250938
• Log P: 3.525095

Provided by Chembridge

• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.48