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

• ChemBase编号: 376429
• 分子式: C23H22N4OS
• 平均质量: 402.51198
• 单一同位素质量: 402.15143234
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1nc(c[nH]1)C)C2c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C23H22N4OS/c1-14-13-24-22(25-14)23(28)27-12-11-18-17-5-3-4-6-19(17)26-20(18)21(27)15-7-9-16(29-2)10-8-15/h3-10,13,21,26H,11-12H2,1-2H3,(H,24,25)
• InChIKey: WQKSRRJGHHAEOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.219181
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8555064
• LogD (pH = 7.4): 3.8571796
• Log P: 3.8572652
• 摩尔折射率: 117.8812 cm^3
• 极化性: 45.831768 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.72
• LOG S: -6.13
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2