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

• ChemBase编号: 187795
• 分子式: C27H31N5O6
• 平均质量: 521.56494
• 单一同位素质量: 521.22743374
• SMILES: c1(c(n(nc1C)Cc1cc(C2c3[nH]c4c(c3CCN2)cc(cc4)OC)ccc1OC)C)[N+](=O)[O-].C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1Cn1nc(c(c1C)[N+](=O)[O-])C)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C25H27N5O4.C2H4O2/c1-14-25(30(31)32)15(2)29(28-14)13-17-11-16(5-8-22(17)34-4)23-24-19(9-10-26-23)20-12-18(33-3)6-7-21(20)27-24;1-2(3)4/h5-8,11-12,23,26-27H,9-10,13H2,1-4H3;1H3,(H,3,4)
• InChIKey: XTFQXCNWHRZRQG-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]-3,5-dimethyl-4-nitro-1H-pyrazole; 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]-3,5-dimethyl-4-nitropyrazole; acetic acid

登记号

• PubChem SID: 164243705
• PubChem CID: 52993548

理论计算性质

• Acid pKa: 16.555222
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8133679
• LogD (pH = 7.4): 2.5301476
• Log P: 3.4823928
• 摩尔折射率: 141.3707 cm^3
• 极化性: 49.948616 Å^3
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

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