5-(triphenylmethyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine

• ChemBase编号: 178420
• 分子式: C26H23NS
• 平均质量: 381.53252
• 单一同位素质量: 381.15512074
• SMILES: C1N(Cc2c(C1)scc2)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(N1CCc2c(C1)ccs2)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H23NS/c1-4-10-22(11-5-1)26(23-12-6-2-7-13-23,24-14-8-3-9-15-24)27-18-16-25-21(20-27)17-19-28-25/h1-15,17,19H,16,18,20H2
• InChIKey: FZKZMCVLPGUJJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(triphenylmethyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine
• IUPAC传统名: 5-(triphenylmethyl)-4H,6H,7H-thieno[3,2-c]pyridine
• 别名: 5-Trityl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine; 4,5,6,7-Tetrahydro-5-(triphenylmethyl)thieno[3,2-c]pyridine

登记号

• CAS号: 109904-25-8
• PubChem SID: 164234330
• PubChem CID: 13748461

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.2005405
• LogD (pH = 7.4): 5.961086
• Log P: 7.024368
• 摩尔折射率: 119.9608 cm^3
• 极化性: 45.924824 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 95°C