5-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-phenyl-3-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 227228
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: c1(n(nc(c1)C(C)C)c1ccccc1)C(=O)N1Cc2c([nH]c3c2cc(cc3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1cc(nn1c1ccccc1)C(C)C
• InChI: InChI=1S/C25H26N4O2/c1-16(2)23-14-24(29(27-23)17-7-5-4-6-8-17)25(30)28-12-11-22-20(15-28)19-13-18(31-3)9-10-21(19)26-22/h4-10,13-14,16,26H,11-12,15H2,1-3H3
• InChIKey: UIUCUNKFLWTKHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-phenyl-3-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 3-isopropyl-5-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-phenylpyrazole

登记号

• PubChem SID: 164283138
• PubChem CID: 71754359

理论计算性质

• Acid pKa: 15.842728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.048673
• LogD (pH = 7.4): 4.048702
• Log P: 4.0487022
• 摩尔折射率: 122.4217 cm^3
• 极化性: 47.818417 Å^3
• 极化表面积: 63.15 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