5-{2-[4-(3-methylphenyl)piperazin-1-yl]acetyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 750017
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)CN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C20H25N5O3/c1-14-3-2-4-15(9-14)24-7-5-23(6-8-24)12-19(26)25-11-17-16(21-13-22-17)10-18(25)20(27)28/h2-4,9,13,18H,5-8,10-12H2,1H3,(H,21,22)(H,27,28)
• InChIKey: GPPBXVSASQEUIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(3-methylphenyl)piperazin-1-yl]acetyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{2-[4-(3-methylphenyl)piperazin-1-yl]acetyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[4-(3-methylphenyl)piperazin-1-yl]acetyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2187767
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.663638
• LogD (pH = 7.4): -1.9447873
• Log P: -1.4281371
• 摩尔折射率: 105.4507 cm^3
• 极化性: 39.872414 Å^3
• 极化表面积: 92.77 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: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.11
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 4