N-cyclohexyl-3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propanamide

• ChemBase编号: 852599
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)CCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c26-20(22-17-9-5-2-6-10-17)12-14-25-13-11-18-19(15-25)24-21(23-18)16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15H2,(H,22,26)(H,23,24)
• InChIKey: SSPYBHWJIKIGEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.25617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23430866
• LogD (pH = 7.4): 2.0416458
• Log P: 2.5646029
• 摩尔折射率: 113.9495 cm^3
• 极化性: 40.712013 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.89
• LOG S: -4.24
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5