2-(4-chlorophenyl)-5-(1,4-dithiepan-6-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 642570
• 分子式: C17H20ClN3S2
• 平均质量: 365.9438
• 单一同位素质量: 365.07871734
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)C1CSCCSC1
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C1CSCCSC1
• InChI: InChI=1S/C17H20ClN3S2/c18-13-3-1-12(2-4-13)17-19-15-5-6-21(9-16(15)20-17)14-10-22-7-8-23-11-14/h1-4,14H,5-11H2,(H,19,20)
• InChIKey: PRKOUEHQVFRCSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-5-(1,4-dithiepan-6-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(4-chlorophenyl)-5-(1,4-dithiepan-6-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(4-chlorophenyl)-5-(1,4-dithiepan-6-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.2528515
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2530329
• LogD (pH = 7.4): 2.9084077
• Log P: 3.191257
• 摩尔折射率: 112.5966 cm^3
• 极化性: 40.113255 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.65
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2