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

• ChemBase编号: 418689
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c12C(N(Cc3n[nH]c(c3)C(C)(C)C)CCc1[nH]cn2)c1nc[nH]c1
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCc2c(C1c1nc[nH]c1)nc[nH]2)(C)C
• InChI: InChI=1S/C17H23N7/c1-17(2,3)14-6-11(22-23-14)8-24-5-4-12-15(21-10-20-12)16(24)13-7-18-9-19-13/h6-7,9-10,16H,4-5,8H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)
• InChIKey: ZYGYCKLOCJCNDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.521594
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.15000725
• LogD (pH = 7.4): 1.3290236
• Log P: 1.3878287
• 摩尔折射率: 93.5927 cm^3
• 极化性: 35.31723 Å^3
• 极化表面积: 89.28 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: 3
• Log P: -0.17
• LOG S: -2.74
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 4