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

• ChemBase编号: 615362
• 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)c2[nH]nc(c2)C)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H21N5O/c1-15-13-21(26-24-15)23(29)28-12-11-20-19(14-28)22(27-25-20)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3,(H,24,26)(H,25,27)
• InChIKey: BSYPZYPCCOPTJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.842139
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.066665
• LogD (pH = 7.4): 3.0654087
• Log P: 3.0669398
• 摩尔折射率: 114.5841 cm^3
• 极化性: 44.873993 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 2.35
• LOG S: -4.0
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3