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

• ChemBase编号: 384319
• 分子式: C22H28N4
• 平均质量: 348.48452
• 单一同位素质量: 348.23139692
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)Cc1nc(c[nH]1)C
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H28N4/c1-15-13-23-20(24-15)14-26-12-11-18-17-9-5-6-10-19(17)25-21(18)22(26)16-7-3-2-4-8-16/h5-6,9-10,13,16,22,25H,2-4,7-8,11-12,14H2,1H3,(H,23,24)
• InChIKey: ASVPDLZRWLGUQV-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]indol-2-yl}methyl)-4-methyl-1H-imidazole
• IUPAC传统名: 2-({1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-4-methyl-1H-imidazole
• 别名: 1-cyclohexyl-2-[(4-methyl-1H-imidazol-2-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 14.0081625
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.924709
• LogD (pH = 7.4): 3.902966
• Log P: 3.9578843
• 摩尔折射率: 105.7754 cm^3
• 极化性: 42.170235 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: 4.67
• LOG S: -4.77
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3