methyl 5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate

• ChemBase编号: 458921
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: N1(C(=O)c2scc3c2CCCC3)C(Cc2c(C1)[nH]cn2)C(=O)OC
• Canonical SMILES: COC(=O)C1Cc2nc[nH]c2CN1C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C17H19N3O3S/c1-23-17(22)14-6-12-13(19-9-18-12)7-20(14)16(21)15-11-5-3-2-4-10(11)8-24-15/h8-9,14H,2-7H2,1H3,(H,18,19)
• InChIKey: GKCFTDULAIDMCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• IUPAC传统名: methyl 5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• 别名: methyl 5-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate

理论计算性质

JChem

• Acid pKa: 12.296904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4595134
• LogD (pH = 7.4): 2.044948
• Log P: 2.0679235
• 摩尔折射率: 90.0776 cm^3
• 极化性: 34.032673 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.54
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3