1-[3-(1H-1,2,3-benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 192457
• 分子式: C26H23N5O3
• 平均质量: 453.49252
• 单一同位素质量: 453.18008962
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(Cn2nnc3c2cccc3)c(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1Cn1nnc2c1cccc2)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C26H23N5O3/c1-34-23-11-10-15(12-16(23)14-31-22-9-5-4-8-20(22)29-30-31)24-25-18(13-21(28-24)26(32)33)17-6-2-3-7-19(17)27-25/h2-12,21,24,27-28H,13-14H2,1H3,(H,32,33)
• InChIKey: RLNKKIKRXDRZKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,2,3-benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: 1-[3-(1,2,3-benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

登记号

• PubChem SID: 164248367
• PubChem CID: 2948464

理论计算性质

• Acid pKa: 1.5678273
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6159531
• LogD (pH = 7.4): 1.5707483
• Log P: 1.6162807
• 摩尔折射率: 137.9842 cm^3
• 极化性: 51.116486 Å^3
• 极化表面积: 105.06 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

• 简要说明: 2 Isomers(~2:1)
• 分类: Derivatives & analogs of Natural Compounds