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

• ChemBase编号: 823973
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c12C(N(Cc3cn(nc3)CC=C)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: C=CCn1ncc(c1)CN1CCc2c(C1Cc1ccccc1)nc[nH]2
• InChI: InChI=1S/C20H23N5/c1-2-9-25-14-17(12-23-25)13-24-10-8-18-20(22-15-21-18)19(24)11-16-6-4-3-5-7-16/h2-7,12,14-15,19H,1,8-11,13H2,(H,21,22)
• InChIKey: AFJBNRJUZYPEHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.996245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3189228
• LogD (pH = 7.4): 2.593671
• Log P: 2.7175062
• 摩尔折射率: 112.1224 cm^3
• 极化性: 38.278416 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.34
• LOG S: -3.63
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6