4-(1-butyl-1H-pyrazol-4-yl)-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 625528
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n12c(nc(c1)CN1CC=C(c3cn(nc3)CCCC)CC1)ccc(c2)C
• Canonical SMILES: CCCCn1ncc(c1)C1=CCN(CC1)Cc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C21H27N5/c1-3-4-9-26-14-19(12-22-26)18-7-10-24(11-8-18)15-20-16-25-13-17(2)5-6-21(25)23-20/h5-7,12-14,16H,3-4,8-11,15H2,1-2H3
• InChIKey: AUKFAQXIJCBITR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-butyl-1H-pyrazol-4-yl)-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(1-butylpyrazol-4-yl)-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-dihydro-2H-pyridine
• 别名: 2-{[4-(1-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]methyl}-6-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.599248
• LogD (pH = 7.4): 3.0151231
• Log P: 3.207849
• 摩尔折射率: 119.2567 cm^3
• 极化性: 40.426956 Å^3
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.93
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 6