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

• ChemBase编号: 748831
• 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)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C18H18N6O/c1-22-9-10-24-18(22)15(11-20-24)17(25)21-16(12-23-8-7-19-13-23)14-5-3-2-4-6-14/h2-11,13,16H,12H2,1H3,(H,21,25)
• InChIKey: SNBIDXGZRIRGOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.311805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3196733
• LogD (pH = 7.4): 1.7840784
• Log P: 1.8508252
• 摩尔折射率: 104.8497 cm^3
• 极化性: 35.27497 Å^3
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.9
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 5