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

• ChemBase编号: 471433
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c12C(N(Cc3c(n4nccc4)ccc(c3)C)CCc1[nH]cn2)CC
• Canonical SMILES: CCC1N(CCc2c1nc[nH]2)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C19H23N5/c1-3-17-19-16(20-13-21-19)7-10-23(17)12-15-11-14(2)5-6-18(15)24-9-4-8-22-24/h4-6,8-9,11,13,17H,3,7,10,12H2,1-2H3,(H,20,21)
• InChIKey: LCVOJBVQTIBJTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.000453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.492788
• LogD (pH = 7.4): 2.8690777
• Log P: 3.0238323
• 摩尔折射率: 97.3642 cm^3
• 极化性: 37.35972 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.5
• LOG S: -3.68
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4