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

• ChemBase编号: 673504
• 分子式: C18H15N3S
• 平均质量: 305.3968
• 单一同位素质量: 305.0986685
• SMILES: c1(nc2c([nH]1)CCNC2)c1c2sc3c(c2ccc1)cccc3
• Canonical SMILES: C1NCc2c(C1)[nH]c(n2)c1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C18H15N3S/c1-2-7-16-11(4-1)12-5-3-6-13(17(12)22-16)18-20-14-8-9-19-10-15(14)21-18/h1-7,19H,8-10H2,(H,20,21)
• InChIKey: RTWYWKDVNRDSPE-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-6-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-6-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-dibenzo[b,d]thien-4-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.959027
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.6652171
• LogD (pH = 7.4): 2.3931742
• Log P: 3.2221625
• 摩尔折射率: 99.7121 cm^3
• 极化性: 37.469925 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