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

• ChemBase编号: 677127
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cnccc2)n[nH]c(c1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)C1N(CCc2c1nc[nH]2)Cc1cccnc1)(C)C
• InChI: InChI=1S/C19H24N6/c1-19(2,3)16-9-15(23-24-16)18-17-14(21-12-22-17)6-8-25(18)11-13-5-4-7-20-10-13/h4-5,7,9-10,12,18H,6,8,11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: AAAWPNVKKUGPFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.863598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3960228
• LogD (pH = 7.4): 2.1620402
• Log P: 2.2071545
• 摩尔折射率: 99.0032 cm^3
• 极化性: 37.60139 Å^3
• 极化表面积: 73.49 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: 0.04
• 极化表面积: 73.49 Å^2