1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 863374
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N1Cc2c([nH]cn2)CC1)cccc3
• Canonical SMILES: O=C(C1CCCc2c1[nH]c1c2cccc1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C19H20N4O/c24-19(23-9-8-16-17(10-23)21-11-20-16)14-6-3-5-13-12-4-1-2-7-15(12)22-18(13)14/h1-2,4,7,11,14,22H,3,5-6,8-10H2,(H,20,21)
• InChIKey: JNSYOXDXTLWZGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole
• 别名: 1-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• Acid pKa: 12.444807
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1947767
• LogD (pH = 7.4): 1.7094091
• Log P: 1.7260803
• 摩尔折射率: 92.7024 cm^3
• 极化性: 36.34401 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.22
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 1