N-butyl-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzamide

• ChemBase编号: 864569
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c([nH]c2c1CNCC2)c1cc(C(=O)NCCCC)ccc1
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C17H22N4O/c1-2-3-8-19-17(22)13-6-4-5-12(10-13)16-20-14-7-9-18-11-15(14)21-16/h4-6,10,18H,2-3,7-9,11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: QDQXXNVJXNCDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzamide
• IUPAC传统名: N-butyl-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzamide
• 别名: N-butyl-3-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.211582
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.9137054
• LogD (pH = 7.4): 0.8118703
• Log P: 1.6487703
• 摩尔折射率: 97.9864 cm^3
• 极化性: 33.847298 Å^3
• 极化表面积: 69.81 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: 3
• 质子供体: 3
• Log P: 1.58
• LOG S: -2.73
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5