N-[3-(1H-imidazol-1-yl)propyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 396884
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCCn1cncc1
• InChI: InChI=1S/C16H20N4O2/c1-22-16-13(10-12-4-2-5-14(12)19-16)15(21)18-6-3-8-20-9-7-17-11-20/h7,9-11H,2-6,8H2,1H3,(H,18,21)
• InChIKey: CFIXPTHPDKLJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.435599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5817816
• LogD (pH = 7.4): 1.0464916
• Log P: 1.1151642
• 摩尔折射率: 83.9162 cm^3
• 极化性: 31.381195 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.86
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6