1-methyl-N-[2-methyl-1-(pyridin-2-yl)propyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 832774
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NC(c1ncccc1)C(C)C
• Canonical SMILES: CC(C(c1ccccn1)NC(=O)c1cnn2c1n(C)cc2)C
• InChI: InChI=1S/C16H19N5O/c1-11(2)14(13-6-4-5-7-17-13)19-15(22)12-10-18-21-9-8-20(3)16(12)21/h4-11,14H,1-3H3,(H,19,22)
• InChIKey: WIVVTMFMCRTMEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.20135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.189951
• LogD (pH = 7.4): 2.2040071
• Log P: 2.20419
• 摩尔折射率: 94.0494 cm^3
• 极化性: 31.650366 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.41
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4