2-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-4-methyl-1H-imidazole

• ChemBase编号: 326110
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1nc(c[nH]1)C)C2C1CCCCC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H26N4O/c1-14-13-23-21(24-14)22(27)26-12-11-17-16-9-5-6-10-18(16)25-19(17)20(26)15-7-3-2-4-8-15/h5-6,9-10,13,15,20,25H,2-4,7-8,11-12H2,1H3,(H,23,24)
• InChIKey: RJWSZHKGLWQSGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.226304
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.617085
• LogD (pH = 7.4): 3.6187737
• Log P: 3.6188583
• 摩尔折射率: 106.2547 cm^3
• 极化性: 41.671577 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.15
• LOG S: -5.44
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2