5-{[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-4-methyl-1H-imidazole

• ChemBase编号: 663683
• 分子式: C22H21ClN4
• 平均质量: 376.88194
• 单一同位素质量: 376.14547437
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(Cl)ccc1)Cc1c(nc[nH]1)C
• Canonical SMILES: Clc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1[nH]cnc1C
• InChI: InChI=1S/C22H21ClN4/c1-14-20(25-13-24-14)12-27-10-9-18-17-7-2-3-8-19(17)26-21(18)22(27)15-5-4-6-16(23)11-15/h2-8,11,13,22,26H,9-10,12H2,1H3,(H,24,25)
• InChIKey: TVPPPNSBHVMOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-4-methyl-1H-imidazole
• IUPAC传统名: 4-{[1-(3-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-5-methyl-3H-imidazole
• 别名: 1-(3-chlorophenyl)-2-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 14.052319
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1650429
• LogD (pH = 7.4): 3.971184
• Log P: 4.0189533
• 摩尔折射率: 109.9983 cm^3
• 极化性: 43.264935 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: 4.34
• LOG S: -5.06
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3