5-[3-(1,3-benzothiazol-2-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 751707
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCc1nc2c(s1)cccc2)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1C(=O)O)nc[nH]2)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H16N4O3S/c22-14(6-5-13-20-10-3-1-2-4-12(10)25-13)21-8-7-11-15(19-9-18-11)16(21)17(23)24/h1-4,9,16H,5-8H2,(H,18,19)(H,23,24)
• InChIKey: RRNJRMSWYLKGPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4843426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24971022
• LogD (pH = 7.4): -1.5019401
• Log P: -0.16700014
• 摩尔折射率: 90.4011 cm^3
• 极化性: 35.945824 Å^3
• 极化表面积: 99.18 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: 0.87
• LOG S: -2.53
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4