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

• ChemBase编号: 605782
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1Cc2c(n[nH]c2)CC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCc2c(C1)c[nH]n2)c1ccccc1
• InChI: InChI=1S/C23H23N5O/c1-29-21-9-5-6-17(12-21)23-19(16-28(26-23)20-7-3-2-4-8-20)15-27-11-10-22-18(14-27)13-24-25-22/h2-9,12-13,16H,10-11,14-15H2,1H3,(H,24,25)
• InChIKey: CIVJNVOMHYDAKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-1-phenyl-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole
• IUPAC传统名: 3-(3-methoxyphenyl)-1-phenyl-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}pyrazole
• 别名: 5-{[3-(3-methoxyphenyl)-1-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9981103
• LogD (pH = 7.4): 3.6291566
• Log P: 3.9742346
• 摩尔折射率: 115.2216 cm^3
• 极化性: 45.408062 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.71
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5