N-(9H-fluoren-9-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 412253
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: c12C(C(=O)NC3c4c(c5c3cccc5)cccc4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H18N4O/c25-20(19-18-16(9-10-21-19)22-11-23-18)24-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,11,17,19,21H,9-10H2,(H,22,23)(H,24,25)
• InChIKey: PGPBYZCGRQRVKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9H-fluoren-9-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-(9H-fluoren-9-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-9H-fluoren-9-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.544372
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5809785
• LogD (pH = 7.4): 1.7197123
• Log P: 1.819529
• 摩尔折射率: 95.7087 cm^3
• 极化性: 38.10218 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.6
• LOG S: -4.94
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 2