3-{7-methoxy-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propanehydrazide

• ChemBase编号: 186569
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c12[nH]c3c(c1CCN(C2C)CCC(=O)NN)ccc(c3)OC
• Canonical SMILES: NNC(=O)CCN1CCc2c(C1C)[nH]c1c2ccc(c1)OC
• InChI: InChI=1S/C16H22N4O2/c1-10-16-13(5-7-20(10)8-6-15(21)19-17)12-4-3-11(22-2)9-14(12)18-16/h3-4,9-10,18H,5-8,17H2,1-2H3,(H,19,21)
• InChIKey: FGQITYLCLAEVLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{7-methoxy-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propanehydrazide
• IUPAC传统名: 3-{7-methoxy-1-methyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propanehydrazide

登记号

• PubChem SID: 164242479
• PubChem CID: 2842475

理论计算性质

• Acid pKa: 12.912548
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9241609
• LogD (pH = 7.4): 0.604066
• Log P: 0.8437757
• 摩尔折射率: 86.8466 cm^3
• 极化性: 34.290195 Å^3
• 极化表面积: 83.38 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