1-ethyl-3,5-dimethyl-4-({2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1H-pyrazole

• ChemBase编号: 589015
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c(n(nc1C)CC)C)CN1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCc2c(C1)nc([nH]2)c1ccccc1)C
• InChI: InChI=1S/C20H25N5/c1-4-25-15(3)17(14(2)23-25)12-24-11-10-18-19(13-24)22-20(21-18)16-8-6-5-7-9-16/h5-9H,4,10-13H2,1-3H3,(H,21,22)
• InChIKey: IJCLSUBRVGZELN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.256069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74285096
• LogD (pH = 7.4): 2.2811582
• Log P: 2.4736755
• 摩尔折射率: 123.4382 cm^3
• 极化性: 39.033802 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: 2.56
• LOG S: -2.82
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4