1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[1-(1H-1,2,3,4-tetrazol-1-ylmethyl)cyclohexyl]ethan-1-one

• ChemBase编号: 226830
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CC1(Cn2nnnc2)CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CC1(CCCCC1)Cn1cnnn1
• InChI: InChI=1S/C21H26N6O/c28-20(12-21(9-4-1-5-10-21)14-27-15-22-24-25-27)26-11-8-19-17(13-26)16-6-2-3-7-18(16)23-19/h2-3,6-7,15,23H,1,4-5,8-14H2
• InChIKey: PVORMTMBZRJBQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[1-(1H-1,2,3,4-tetrazol-1-ylmethyl)cyclohexyl]ethan-1-one
• IUPAC传统名: 1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[1-(1,2,3,4-tetrazol-1-ylmethyl)cyclohexyl]ethanone

登记号

• PubChem SID: 164282740
• PubChem CID: 71753980

理论计算性质

• Acid pKa: 15.514254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.164152
• LogD (pH = 7.4): 2.1641555
• Log P: 2.1641555
• 摩尔折射率: 120.5563 cm^3
• 极化性: 42.03102 Å^3
• 极化表面积: 79.7 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

• 分类: Derivatives & analogs of Natural Compounds