N-cyclopentyl-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butanamide

• ChemBase编号: 354619
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c12c([nH]cn1)CCN(C2)C(C(=O)NC1CCCC1)CC
• Canonical SMILES: CCC(N1CCc2c(C1)nc[nH]2)C(=O)NC1CCCC1
• InChI: InChI=1S/C15H24N4O/c1-2-14(15(20)18-11-5-3-4-6-11)19-8-7-12-13(9-19)17-10-16-12/h10-11,14H,2-9H2,1H3,(H,16,17)(H,18,20)
• InChIKey: YFOVJRGTABGUFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.042235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.059848342
• LogD (pH = 7.4): 0.8693931
• Log P: 0.9495379
• 摩尔折射率: 78.5654 cm^3
• 极化性: 30.438353 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.58
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4