N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 631771
• 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)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H19N5O/c1-11-12(2)21-16-5-4-13(8-14(11)16)9-19-17(24)15-10-20-23-7-6-22(3)18(15)23/h4-8,10,21H,9H2,1-3H3,(H,19,24)
• InChIKey: LEMIAXSXAYDWTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.213818
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6958756
• LogD (pH = 7.4): 2.6958754
• Log P: 2.695876
• 摩尔折射率: 104.5164 cm^3
• 极化性: 35.74408 Å^3
• 极化表面积: 67.12 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: 2
• Log P: 2.34
• LOG S: -4.64
• 极化表面积: 67.12 Å^2
• 可自由旋转的化学键: 3