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

• ChemBase编号: 533837
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1nc(c[nH]1)C
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C22H22N4O/c1-14-12-23-20(24-14)13-26-10-9-18-17-7-2-3-8-19(17)25-21(18)22(26)15-5-4-6-16(27)11-15/h2-8,11-12,22,25,27H,9-10,13H2,1H3,(H,23,24)
• InChIKey: HKNSRKUPLPYEQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.386251
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6149945
• LogD (pH = 7.4): 3.2398138
• Log P: 3.2645087
• 摩尔折射率: 106.6239 cm^3
• 极化性: 42.022015 Å^3
• 极化表面积: 67.94 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: 3
• 质子供体: 3
• Log P: 3.01
• LOG S: -4.31
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3