5-tert-butyl-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-pyrazole

• ChemBase编号: 393160
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: c12C(c3n[nH]c(c3)C(C)(C)C)NCCc2[nH]cn1
• Canonical SMILES: CC(c1[nH]nc(c1)C1NCCc2c1nc[nH]2)(C)C
• InChI: InChI=1S/C13H19N5/c1-13(2,3)10-6-9(17-18-10)12-11-8(4-5-14-12)15-7-16-11/h6-7,12,14H,4-5H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: UJMHAZCPAPPUNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868349
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.33396602
• LogD (pH = 7.4): 1.2540686
• Log P: 1.3173058
• 摩尔折射率: 71.2528 cm^3
• 极化性: 27.065996 Å^3
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.45
• LOG S: -0.36
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 2