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

• ChemBase编号: 186700
• 分子式: C25H23N5O
• 平均质量: 409.48302
• 单一同位素质量: 409.19026038
• SMILES: c12[nH]c3c(c1CCNC2c1cc(Cn2nnc4c2cccc4)c(cc1)OC)cccc3
• Canonical SMILES: COc1ccc(cc1Cn1nnc2c1cccc2)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C25H23N5O/c1-31-23-11-10-16(14-17(23)15-30-22-9-5-4-8-21(22)28-29-30)24-25-19(12-13-26-24)18-6-2-3-7-20(18)27-25/h2-11,14,24,26-27H,12-13,15H2,1H3
• InChIKey: RXFOOPNQCJKEGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 1-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-1,2,3-benzotriazole

登记号

• PubChem SID: 164242610
• PubChem CID: 5191063

理论计算性质

• Acid pKa: 16.279617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7425537
• LogD (pH = 7.4): 3.4628968
• Log P: 4.3930006
• 摩尔折射率: 132.1543 cm^3
• 极化性: 48.759785 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Conformers
• 分类: Rare Derivatives of Natural Compounds