N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 835104
• 分子式: C17H19FN6O
• 平均质量: 342.3707632
• 单一同位素质量: 342.16043748
• SMILES: c12C(C(=O)NCCCc3nc4c([nH]3)ccc(c4)F)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H19FN6O/c18-10-3-4-11-13(8-10)24-14(23-11)2-1-6-20-17(25)16-15-12(5-7-19-16)21-9-22-15/h3-4,8-9,16,19H,1-2,5-7H2,(H,20,25)(H,21,22)(H,23,24)
• InChIKey: OFFKKMBFQNDTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8664665
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.0914433
• LogD (pH = 7.4): 0.28495046
• Log P: 0.3891098
• 摩尔折射率: 90.256 cm^3
• 极化性: 35.533257 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.42
• LOG S: -2.65
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 5