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

• ChemBase编号: 756548
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17N5O/c1-21-8-9-22-17(21)14(11-20-22)16(23)18-7-6-12-10-19-15-5-3-2-4-13(12)15/h2-5,8-11,19H,6-7H2,1H3,(H,18,23)
• InChIKey: WVRLRWOOSLBTKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.252974
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2715542
• LogD (pH = 7.4): 2.2715538
• Log P: 2.2715545
• 摩尔折射率: 99.0805 cm^3
• 极化性: 34.06217 Å^3
• 极化表面积: 67.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.96
• LOG S: -4.22
• 极化表面积: 67.12 Å^2
• 可自由旋转的化学键: 4