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

• ChemBase编号: 726444
• 分子式: C24H25N5
• 平均质量: 383.4888
• 单一同位素质量: 383.21099583
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1Cc2c(n[nH]c2)CC1
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN1CCc2c(C1)c[nH]n2)c1ccc(cc1)C
• InChI: InChI=1S/C24H25N5/c1-17-6-8-22(9-7-17)29-16-21(24(27-29)19-5-3-4-18(2)12-19)15-28-11-10-23-20(14-28)13-25-26-23/h3-9,12-13,16H,10-11,14-15H2,1-2H3,(H,25,26)
• InChIKey: CKAMGQLLKOOPIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylphenyl)-1-(4-methylphenyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole
• IUPAC传统名: 3-(3-methylphenyl)-1-(4-methylphenyl)-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}pyrazole
• 别名: 5-{[3-(3-methylphenyl)-1-(4-methylphenyl)-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): 3.1711605
• LogD (pH = 7.4): 4.807087
• Log P: 5.1587486
• 摩尔折射率: 118.8408 cm^3
• 极化性: 46.46006 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