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

• ChemBase编号: 749506
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: c1(C2c3nc[nH]c3CCN2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H19N5/c1-3-6-18-9(2)10(7-17-18)12-13-11(4-5-14-12)15-8-16-13/h7-8,12,14H,3-6H2,1-2H3,(H,15,16)
• InChIKey: GXKPNNCHWBMASP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.942604
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7229988
• LogD (pH = 7.4): 0.49517736
• Log P: 0.6689658
• 摩尔折射率: 82.7197 cm^3
• 极化性: 26.9861 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.14
• LOG S: -1.42
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 3