N-cyclopropyl-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 209949
• 分子式: C22H19N3O
• 平均质量: 341.40576
• 单一同位素质量: 341.15281224
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NC1CC1
• Canonical SMILES: Cc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CC1
• InChI: InChI=1S/C22H19N3O/c1-13-6-8-14(9-7-13)20-21-17(16-4-2-3-5-18(16)24-21)12-19(25-20)22(26)23-15-10-11-15/h2-9,12,15,24H,10-11H2,1H3,(H,23,26)
• InChIKey: FEVZGMXDFPQCGX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265859
• PubChem CID: 5579027

理论计算性质

• Acid pKa: 12.397647
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.3454356
• LogD (pH = 7.4): 4.3454375
• Log P: 4.3454413
• 摩尔折射率: 101.935 cm^3
• 极化性: 42.67534 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 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