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

• ChemBase编号: 627946
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c12C(N(Cc3n(ncc3)c3ccccc3)CCc1[nH]cn2)CCC
• Canonical SMILES: CCCC1N(CCc2c1nc[nH]2)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C19H23N5/c1-2-6-18-19-17(20-14-21-19)10-12-23(18)13-16-9-11-22-24(16)15-7-4-3-5-8-15/h3-5,7-9,11,14,18H,2,6,10,12-13H2,1H3,(H,20,21)
• InChIKey: WSXRHHSTRIEGMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.000316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6841301
• LogD (pH = 7.4): 2.7735848
• Log P: 2.8749807
• 摩尔折射率: 96.8015 cm^3
• 极化性: 37.440517 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.74
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5