4-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 621204
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(CN2C(c3c([nH]cn3)CC2)Cc2ccccc2)c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CN1CCc2c(C1Cc1ccccc1)nc[nH]2)C
• InChI: InChI=1S/C19H23N5/c1-13-16(14(2)23-22-13)11-24-9-8-17-19(21-12-20-17)18(24)10-15-6-4-3-5-7-15/h3-7,12,18H,8-11H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: FMUMAQFQYIWYDI-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)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-({4-benzyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-3,5-dimethyl-1H-pyrazole
• 别名: 4-benzyl-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.992399
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7665544
• LogD (pH = 7.4): 2.064042
• Log P: 2.1935117
• 摩尔折射率: 97.4849 cm^3
• 极化性: 36.51167 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -2.74
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4