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

• ChemBase编号: 365585
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: c12C(N(Cc3n[nH]c(c3)C(C)(C)C)CCc1[nH]cn2)c1cscc1
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCc2c(C1c1cscc1)nc[nH]2)(C)C
• InChI: InChI=1S/C18H23N5S/c1-18(2,3)15-8-13(21-22-15)9-23-6-4-14-16(20-11-19-14)17(23)12-5-7-24-10-12/h5,7-8,10-11,17H,4,6,9H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: SSKYNVOPVGHQIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-3-{[4-(thiophen-3-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-(thiophen-3-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-(3-thienyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.894971
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1255872
• LogD (pH = 7.4): 2.8563044
• Log P: 2.9008904
• 摩尔折射率: 98.1157 cm^3
• 极化性: 37.149754 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.31
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4