1-ethyl-2-({1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-imidazole

• ChemBase编号: 333551
• 分子式: C24H26N4S
• 平均质量: 402.55504
• 单一同位素质量: 402.18781785
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)Cc1n(ccn1)CC
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1nccn1CC
• InChI: InChI=1S/C24H26N4S/c1-3-27-15-13-25-22(27)16-28-14-12-20-19-6-4-5-7-21(19)26-23(20)24(28)17-8-10-18(29-2)11-9-17/h4-11,13,15,24,26H,3,12,14,16H2,1-2H3
• InChIKey: URUDLKPEQVPNHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-({1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-imidazole
• IUPAC传统名: 1-ethyl-2-({1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)imidazole
• 别名: 2-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[4-(methylthio)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.271507
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0809035
• LogD (pH = 7.4): 4.6273293
• Log P: 4.6454053
• 摩尔折射率: 122.4557 cm^3
• 极化性: 48.176094 Å^3
• 极化表面积: 36.85 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 4.51
• LOG S: -5.31
• 极化表面积: 36.85 Å^2