2-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 688574
• 分子式: C18H15N3S
• 平均质量: 305.3968
• 单一同位素质量: 305.0986685
• SMILES: n1c([nH]c2c1CNCC2)c1cc2c(sc3c2cccc3)cc1
• Canonical SMILES: C1NCc2c(C1)[nH]c(n2)c1ccc2c(c1)c1ccccc1s2
• InChI: InChI=1S/C18H15N3S/c1-2-4-16-12(3-1)13-9-11(5-6-17(13)22-16)18-20-14-7-8-19-10-15(14)21-18/h1-6,9,19H,7-8,10H2,(H,20,21)
• InChIKey: MWEHUYMQNBXAQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-dibenzo[b,d]thien-2-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.231529
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.65935206
• LogD (pH = 7.4): 2.38476
• Log P: 3.2221625
• 摩尔折射率: 99.7121 cm^3
• 极化性: 37.460533 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: 3.23
• LOG S: -4.29
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 1