4-(5-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)quinoline

• ChemBase编号: 340520
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: c12C(N(Cc3cn(nc3)CC=C)CCc1[nH]cn2)c1c2c(ncc1)cccc2
• Canonical SMILES: C=CCn1ncc(c1)CN1CCc2c(C1c1ccnc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C22H22N6/c1-2-10-28-14-16(12-26-28)13-27-11-8-20-21(25-15-24-20)22(27)18-7-9-23-19-6-4-3-5-17(18)19/h2-7,9,12,14-15,22H,1,8,10-11,13H2,(H,24,25)
• InChIKey: INFSVDXWACSFTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)quinoline
• IUPAC传统名: 4-(5-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)quinoline
• 别名: 4-{5-[(1-allyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}quinoline

理论计算性质

JChem

• Acid pKa: 12.938673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6573731
• LogD (pH = 7.4): 2.5284638
• Log P: 2.5864997
• 摩尔折射率: 121.2887 cm^3
• 极化性: 43.14882 Å^3
• 极化表面积: 62.63 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: 1.08
• LOG S: -2.82
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5