5-[(5-acetylthiophen-3-yl)methyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 638223
• 分子式: C14H15N3O3S
• 平均质量: 305.3522
• 单一同位素质量: 305.08341236
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1cc(sc1)C(=O)C
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C14H15N3O3S/c1-8(18)13-2-9(6-21-13)4-17-5-11-10(15-7-16-11)3-12(17)14(19)20/h2,6-7,12H,3-5H2,1H3,(H,15,16)(H,19,20)
• InChIKey: LMWQMSNZNAVCSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-acetylthiophen-3-yl)methyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[(5-acetylthiophen-3-yl)methyl]-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(5-acetyl-3-thienyl)methyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3582889
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0492551
• LogD (pH = 7.4): -1.7700348
• Log P: -1.0058107
• 摩尔折射率: 77.9 cm^3
• 极化性: 29.733788 Å^3
• 极化表面积: 86.29 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: -0.3
• LOG S: -3.24
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4