1-(2,5-dimethylphenyl)-3-phenyl-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole

• ChemBase编号: 660179
• 分子式: C24H25N5
• 平均质量: 383.4888
• 单一同位素质量: 383.21099583
• SMILES: n1(nc(c(c1)CN1Cc2c(n[nH]c2)CC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CN1CCc2c(C1)c[nH]n2)C
• InChI: InChI=1S/C24H25N5/c1-17-8-9-18(2)23(12-17)29-16-21(24(27-29)19-6-4-3-5-7-19)15-28-11-10-22-20(14-28)13-25-26-22/h3-9,12-13,16H,10-11,14-15H2,1-2H3,(H,25,26)
• InChIKey: HCOYKYXVZKXJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylphenyl)-3-phenyl-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole
• IUPAC传统名: 1-(2,5-dimethylphenyl)-3-phenyl-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}pyrazole
• 别名: 5-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.784007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1718917
• LogD (pH = 7.4): 4.8075094
• Log P: 5.1587486
• 摩尔折射率: 118.8408 cm^3
• 极化性: 46.461216 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.32
• LOG S: -4.68
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4