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

• ChemBase编号: 413705
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N1Cc2c([nH]cn2)CC1)cc(cc3)C
• Canonical SMILES: Cc1ccc2c(c1)c1CCCC(c1[nH]2)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C20H22N4O/c1-12-5-6-16-15(9-12)13-3-2-4-14(19(13)23-16)20(25)24-8-7-17-18(10-24)22-11-21-17/h5-6,9,11,14,23H,2-4,7-8,10H2,1H3,(H,21,22)
• InChIKey: JZCSJGXNCPTDAO-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}-6-methyl-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-6-methyl-2,3,4,9-tetrahydro-1H-carbazole
• 别名: 6-methyl-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: 12.444818
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.708198
• LogD (pH = 7.4): 2.2228305
• Log P: 2.2395017
• 摩尔折射率: 97.7436 cm^3
• 极化性: 38.1085 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: 2.43
• LOG S: -3.71
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 1