4-(3-chloro-1-benzothiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 407757
• 分子式: C14H12ClN3S
• 平均质量: 289.78318
• 单一同位素质量: 289.04404608
• SMILES: c1(sc2c(c1Cl)cccc2)C1c2nc[nH]c2CCN1
• Canonical SMILES: Clc1c(sc2c1cccc2)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H12ClN3S/c15-11-8-3-1-2-4-10(8)19-14(11)13-12-9(5-6-16-13)17-7-18-12/h1-4,7,13,16H,5-6H2,(H,17,18)
• InChIKey: KMEZCNWUQJYLMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-1-benzothiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-(3-chloro-1-benzothiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(3-chloro-1-benzothien-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.933277
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5103296
• LogD (pH = 7.4): 2.6658082
• Log P: 2.774723
• 摩尔折射率: 77.323 cm^3
• 极化性: 31.029085 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.77
• LOG S: -2.67
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 1