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

• ChemBase编号: 188143
• 分子式: C27H25N5O3
• 平均质量: 467.5191
• 单一同位素质量: 467.19573969
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(Cn2nnc3c2cccc3)c(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1NC(c2ccc(c(c2)Cn2nnc3c2cccc3)OC)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C27H25N5O3/c1-34-24-12-11-16(13-17(24)15-32-23-10-6-5-9-21(23)30-31-32)25-26-19(14-22(29-25)27(33)35-2)18-7-3-4-8-20(18)28-26/h3-13,22,25,28-29H,14-15H2,1-2H3
• InChIKey: GDXKOVXXFUPZQA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244053
• PubChem CID: 3773170

理论计算性质

• Acid pKa: 15.185083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1870556
• LogD (pH = 7.4): 4.2282825
• Log P: 4.228834
• 摩尔折射率: 142.7533 cm^3
• 极化性: 53.22143 Å^3
• 极化表面积: 94.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers(1:1) & Rotamers
• 分类: Derivatives & analogs of Natural Compounds