5-[4-(azepan-1-ylmethyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 536427
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1ccc(CN2CCCCCC2)cc1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1ccc(cc1)CN1CCCCCC1
• InChI: InChI=1S/C21H26N4O3/c26-20(25-12-9-17-18(23-14-22-17)19(25)21(27)28)16-7-5-15(6-8-16)13-24-10-3-1-2-4-11-24/h5-8,14,19H,1-4,9-13H2,(H,22,23)(H,27,28)
• InChIKey: GAJQHNKLJGETRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(azepan-1-ylmethyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[4-(azepan-1-ylmethyl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[4-(azepan-1-ylmethyl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7268538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3143696
• LogD (pH = 7.4): -0.8243019
• Log P: -0.82353246
• 摩尔折射率: 106.5383 cm^3
• 极化性: 40.412224 Å^3
• 极化表面积: 89.53 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: 0.18
• LOG S: -3.45
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4