1-{[4-({3-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)phenyl]methyl}-1H-pyrazole

• ChemBase编号: 553204
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c12c([nH]nc1CCCC)CCN(C2)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: CCCCc1n[nH]c2c1CN(CC2)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C21H27N5/c1-2-3-5-20-19-16-25(13-10-21(19)24-23-20)14-17-6-8-18(9-7-17)15-26-12-4-11-22-26/h4,6-9,11-12H,2-3,5,10,13-16H2,1H3,(H,23,24)
• InChIKey: ZQBUUGCRIUFBJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.775241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3357725
• LogD (pH = 7.4): 3.050729
• Log P: 3.5478644
• 摩尔折射率: 118.1346 cm^3
• 极化性: 40.266285 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.85
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7