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

• ChemBase编号: 770513
• 分子式: C20H20N4S
• 平均质量: 348.4646
• 单一同位素质量: 348.14086766
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cscc1)Cc1c2c([nH]c1)c(ccc2)C
• Canonical SMILES: Cc1cccc2c1[nH]cc2CN1CCc2c(C1c1cscc1)nc[nH]2
• InChI: InChI=1S/C20H20N4S/c1-13-3-2-4-16-15(9-21-18(13)16)10-24-7-5-17-19(23-12-22-17)20(24)14-6-8-25-11-14/h2-4,6,8-9,11-12,20-21H,5,7,10H2,1H3,(H,22,23)
• InChIKey: GXQCLHBPYOCLBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-indole
• IUPAC传统名: 7-methyl-3-{[4-(thiophen-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-indole
• 别名: 5-[(7-methyl-1H-indol-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: 12.938432
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0195684
• LogD (pH = 7.4): 3.4440455
• Log P: 3.6623604
• 摩尔折射率: 102.5348 cm^3
• 极化性: 40.04427 Å^3
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.5
• LOG S: -2.87
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3