3-(5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl)pyridine

• ChemBase编号: 544351
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1Cc2nc([nH]c2CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C21H22N4OS/c26-21(19-11-14-5-2-1-3-7-18(14)27-19)25-10-8-16-17(13-25)24-20(23-16)15-6-4-9-22-12-15/h4,6,9,11-12H,1-3,5,7-8,10,13H2,(H,23,24)
• InChIKey: RNLUTUHFFAMWPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl)pyridine
• IUPAC传统名: 3-(5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl)pyridine
• 别名: 2-pyridin-3-yl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.449754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2701933
• LogD (pH = 7.4): 3.436518
• Log P: 3.439143
• 摩尔折射率: 117.1284 cm^3
• 极化性: 40.713833 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: 3.48
• LOG S: -4.93
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2