2-({4-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyridine

• ChemBase编号: 377422
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2ncccc2)c(nn(c1C)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1C)C1N(CCc2c1nc[nH]2)Cc1ccccn1)C
• InChI: InChI=1S/C20H24N6/c1-4-10-26-15(3)18(14(2)24-26)20-19-17(22-13-23-19)8-11-25(20)12-16-7-5-6-9-21-16/h4-7,9,13,20H,1,8,10-12H2,2-3H3,(H,22,23)
• InChIKey: ZUGKWHDYKWMTEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyridine
• 别名: 4-(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)-5-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.937434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7843176
• LogD (pH = 7.4): 1.5750681
• Log P: 1.6235759
• 摩尔折射率: 114.4295 cm^3
• 极化性: 39.123783 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: 0.64
• LOG S: 0.02
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5