N-[1-(1H-indol-2-yl)ethyl]-N,1-dimethyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 457396
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(C(c1[nH]c2c(c1)cccc2)C)C
• Canonical SMILES: CC(N(C(=O)c1cnn2c1n(C)cc2)C)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C18H19N5O/c1-12(16-10-13-6-4-5-7-15(13)20-16)22(3)18(24)14-11-19-23-9-8-21(2)17(14)23/h4-12,20H,1-3H3
• InChIKey: FCNWWUWENAJOPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-2-yl)ethyl]-N,1-dimethyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[1-(1H-indol-2-yl)ethyl]-N,1-dimethylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-[1-(1H-indol-2-yl)ethyl]-N,1-dimethyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.578172
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5431452
• LogD (pH = 7.4): 2.5431454
• Log P: 2.5431454
• 摩尔折射率: 103.5185 cm^3
• 极化性: 35.903885 Å^3
• 极化表面积: 58.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.38
• 极化表面积: 58.33 Å^2
• 可自由旋转的化学键: 3