2-{5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine

• ChemBase编号: 608769
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c12C(N(Cc3n[nH]c(c3)C(C)(C)C)CCc1[nH]cn2)c1ncccc1
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCc2c(C1c1ccccn1)nc[nH]2)(C)C
• InChI: InChI=1S/C19H24N6/c1-19(2,3)16-10-13(23-24-16)11-25-9-7-14-17(22-12-21-14)18(25)15-6-4-5-8-20-15/h4-6,8,10,12,18H,7,9,11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: MDHBEPVWQKEFGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.87763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5227747
• LogD (pH = 7.4): 2.2467577
• Log P: 2.2886262
• 摩尔折射率: 98.481 cm^3
• 极化性: 37.60215 Å^3
• 极化表面积: 73.49 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: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -0.97
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 4