1-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 740002
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C18H18N6O/c1-13-19-7-8-23(13)16-6-4-3-5-14(16)11-20-17(25)15-12-21-24-10-9-22(2)18(15)24/h3-10,12H,11H2,1-2H3,(H,20,25)
• InChIKey: DZKVIPYOOMSBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: 1-methyl-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: 1-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.219288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81874907
• LogD (pH = 7.4): 1.6367629
• Log P: 1.7703605
• 摩尔折射率: 115.6281 cm^3
• 极化性: 35.868206 Å^3
• 极化表面积: 69.15 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: 1.85
• LOG S: -3.21
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 4