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

• ChemBase编号: 190199
• 分子式: C33H35N5O6
• 平均质量: 597.6609
• 单一同位素质量: 597.25873387
• SMILES: c1(c(n(nc1C)Cc1cc(C2c3[nH]c4c(c3CCN2)cc(OCc2ccccc2)cc4)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)OCc1ccccc1
• InChI: InChI=1S/C31H31N5O4.C2H4O2/c1-19-31(36(37)38)20(2)35(34-19)17-23-15-22(9-12-28(23)39-3)29-30-25(13-14-32-29)26-16-24(10-11-27(26)33-30)40-18-21-7-5-4-6-8-21;1-2(3)4/h4-12,15-16,29,32-33H,13-14,17-18H2,1-3H3;1H3,(H,3,4)
• InChIKey: ZGMZEYZHPFNRCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[6-(benzyloxy)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenyl}methyl)-3,5-dimethyl-4-nitro-1H-pyrazole; acetic acid
• IUPAC传统名: 1-({5-[6-(benzyloxy)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenyl}methyl)-3,5-dimethyl-4-nitropyrazole; acetic acid

登记号

• PubChem SID: 164246109
• PubChem CID: 52993681

理论计算性质

• Acid pKa: 16.540352
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5385082
• LogD (pH = 7.4): 4.255427
• Log P: 5.206866
• 摩尔折射率: 165.9833 cm^3
• 极化性: 59.540955 Å^3
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 8
• 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: Rotamers
• 分类: Derivatives & analogs of Natural Compounds