2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethan-1-one

• ChemBase编号: 369558
• 分子式: C24H25N5OS
• 平均质量: 431.5532
• 单一同位素质量: 431.17798145
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)Cn1nc(nc1C)C)C2c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C24H25N5OS/c1-15-25-16(2)29(27-15)14-22(30)28-13-12-20-19-6-4-5-7-21(19)26-23(20)24(28)17-8-10-18(31-3)11-9-17/h4-11,24,26H,12-14H2,1-3H3
• InChIKey: NQLHSDOPRGMLKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2,4-triazol-1-yl)-1-{1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethanone
• 别名: 2-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-1-[4-(methylthio)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Log P: 3.7932916
• 摩尔折射率: 136.8287 cm^3
• 极化性: 48.740723 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.180291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.792487
• LogD (pH = 7.4): 3.7932813

Provided by Chembridge

• Log P: 3.5
• LOG S: -6.53
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1