3-methyl-6-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyridazine

• ChemBase编号: 609404
• 分子式: C23H21N5
• 平均质量: 367.44634
• 单一同位素质量: 367.1796957
• SMILES: c12c(n[nH]c1CCN(C2)c1nnc(cc1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1ccc(nn1)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H21N5/c1-16-7-12-22(26-24-16)28-14-13-21-20(15-28)23(27-25-21)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-12H,13-15H2,1H3,(H,25,27)
• InChIKey: GWHWFZABQKAKOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.384915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0190063
• LogD (pH = 7.4): 4.0494194
• Log P: 4.0498214
• 摩尔折射率: 114.5959 cm^3
• 极化性: 44.566647 Å^3
• 极化表面积: 57.7 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: 3.82
• LOG S: -5.14
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3