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

• ChemBase编号: 746372
• 分子式: C12H15N5
• 平均质量: 229.281
• 单一同位素质量: 229.13274551
• SMILES: c1(C2c3nc[nH]c3CCN2)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C12H15N5/c1-2-5-17-7-9(6-16-17)11-12-10(3-4-13-11)14-8-15-12/h2,6-8,11,13H,1,3-5H2,(H,14,15)
• InChIKey: HEDYPXJPVKMGOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.942729
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0188721
• LogD (pH = 7.4): 0.16416766
• Log P: 0.32132396
• 摩尔折射率: 77.4601 cm^3
• 极化性: 25.061178 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.36
• LOG S: -0.87
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 3