1-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-1H-1,2,3-benzotriazole; acetic acid

• ChemBase编号: 188151
• 分子式: C28H29N5O4
• 平均质量: 499.56096
• 单一同位素质量: 499.22195443
• SMILES: c12[nH]c3c(c1CCNC2c1cc(Cn2nnc4c2cccc4)c(cc1)OC)cc(cc3)OC.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1Cn1nnc2c1cccc2)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C26H25N5O2.C2H4O2/c1-32-18-8-9-21-20(14-18)19-11-12-27-25(26(19)28-21)16-7-10-24(33-2)17(13-16)15-31-23-6-4-3-5-22(23)29-30-31;1-2(3)4/h3-10,13-14,25,27-28H,11-12,15H2,1-2H3;1H3,(H,3,4)
• InChIKey: QLCVCPOEDNKPSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-1H-1,2,3-benzotriazole; acetic acid
• IUPAC传统名: 1-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-1,2,3-benzotriazole; acetic acid

登记号

• PubChem SID: 164244061
• PubChem CID: 52993573

理论计算性质

• Acid pKa: 16.555222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5683788
• LogD (pH = 7.4): 3.285512
• Log P: 4.2353296
• 摩尔折射率: 138.6175 cm^3
• 极化性: 51.240486 Å^3
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: CH3COOH
• 简要说明: Diastereomers & Rotamers
• 分类: Derivatives & analogs of Natural Compounds