4-(4-fluorophenyl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 669957
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C18H19FN4O/c19-14-3-1-12(2-4-14)13-6-9-23(10-7-13)18(24)17-16-15(5-8-20-17)21-11-22-16/h1-4,6,11,17,20H,5,7-10H2,(H,21,22)
• InChIKey: GAURXUNQSWMWBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(4-fluorophenyl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-3,6-dihydro-2H-pyridine
• 别名: 4-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.888794
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.10458256
• LogD (pH = 7.4): 1.0577133
• Log P: 1.1634647
• 摩尔折射率: 90.3298 cm^3
• 极化性: 34.001675 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.79
• LOG S: -2.25
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2