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

• ChemBase编号: 582610
• 分子式: C22H22N4
• 平均质量: 342.43688
• 单一同位素质量: 342.18444672
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(ccc1)C)Cc1ncc[nH]1
• Canonical SMILES: Cc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C22H22N4/c1-15-5-4-6-16(13-15)22-21-18(17-7-2-3-8-19(17)25-21)9-12-26(22)14-20-23-10-11-24-20/h2-8,10-11,13,22,25H,9,12,14H2,1H3,(H,23,24)
• InChIKey: VSQLXOHWYRWRCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617597
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2671473
• LogD (pH = 7.4): 3.9223855
• Log P: 3.9501252
• 摩尔折射率: 105.0927 cm^3
• 极化性: 41.464405 Å^3
• 极化表面积: 47.71 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: 3.9
• LOG S: -4.63
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3