1-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 361519
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)C(=O)CCn1c(ncc1)C
• Canonical SMILES: O=C(N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1)CCn1ccnc1C
• InChI: InChI=1S/C24H30N4O/c1-17-25-13-16-27(17)14-12-22(29)28-15-11-20-19-9-5-6-10-21(19)26-23(20)24(28)18-7-3-2-4-8-18/h5-6,9-10,13,16,18,24,26H,2-4,7-8,11-12,14-15H2,1H3
• InChIKey: HRCXGONNGPKLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: 1-cyclohexyl-2-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.284561
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5016272
• LogD (pH = 7.4): 3.270383
• Log P: 3.5140972
• 摩尔折射率: 115.0512 cm^3
• 极化性: 45.570602 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -6.28
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4