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

• ChemBase编号: 375710
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: N1(C(=O)c2sc3c(c2)CCCC3)C(c2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccnc1)nc[nH]2)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C20H20N4OS/c25-20(17-10-13-4-1-2-6-16(13)26-17)24-9-7-15-18(23-12-22-15)19(24)14-5-3-8-21-11-14/h3,5,8,10-12,19H,1-2,4,6-7,9H2,(H,22,23)
• InChIKey: CKJJQNFXBYSTJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.331874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4042873
• LogD (pH = 7.4): 2.8940194
• Log P: 2.9062333
• 摩尔折射率: 101.7837 cm^3
• 极化性: 38.203533 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.19
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2