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

• ChemBase编号: 414744
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1nc2c(s1)CCCC2
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H18N4O2S/c20-15(21)12-5-10-11(17-8-16-10)6-19(12)7-14-18-9-3-1-2-4-13(9)22-14/h8,12H,1-7H2,(H,16,17)(H,20,21)
• InChIKey: OMCUMEMOBFIFQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.947421
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07361379
• LogD (pH = 7.4): -1.0139875
• Log P: 0.09429196
• 摩尔折射率: 82.1392 cm^3
• 极化性: 31.568087 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.3
• LOG S: -5.55
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3