1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase编号: 519569
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H25N5O/c26-20(19-18-17(8-9-21-19)22-15-23-18)25-13-11-24(12-14-25)10-4-7-16-5-2-1-3-6-16/h1-7,15,19,21H,8-14H2,(H,22,23)/b7-4+
• InChIKey: AMSSLNBFHSFTJP-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC传统名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• 别名: 4-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9817708
• LogD (pH = 7.4): 0.8959524
• Log P: 1.0420206
• 摩尔折射率: 103.6131 cm^3
• 极化性: 39.550354 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.14
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4