N-[3-(1H-imidazol-1-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 207321
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: [nH]1c2c(c3c1cccc3)cc(nc2)C(=O)NCCCn1cncc1
• Canonical SMILES: O=C(c1ncc2c(c1)c1ccccc1[nH]2)NCCCn1cncc1
• InChI: InChI=1S/C18H17N5O/c24-18(20-6-3-8-23-9-7-19-12-23)16-10-14-13-4-1-2-5-15(13)22-17(14)11-21-16/h1-2,4-5,7,9-12,22H,3,6,8H2,(H,20,24)
• InChIKey: SCAVNCKTPZOUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164263231
• PubChem CID: 3271797

理论计算性质

• Acid pKa: 12.418137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7674151
• LogD (pH = 7.4): 1.2315974
• Log P: 1.3002666
• 摩尔折射率: 91.7243 cm^3
• 极化性: 36.94789 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 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