N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 712668
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c12n(ccc2ccc(c1)C(=O)NCCCn1c(ncc1)CC)C
• Canonical SMILES: CCc1nccn1CCCNC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C18H22N4O/c1-3-17-19-9-12-22(17)10-4-8-20-18(23)15-6-5-14-7-11-21(2)16(14)13-15/h5-7,9,11-13H,3-4,8,10H2,1-2H3,(H,20,23)
• InChIKey: PTIYJQNTWLFJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[3-(2-ethylimidazol-1-yl)propyl]-1-methylindole-6-carboxamide
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.98771
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1660149
• LogD (pH = 7.4): 1.9624624
• Log P: 2.1604874
• 摩尔折射率: 91.8898 cm^3
• 极化性: 35.67468 Å^3
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.08
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 6