methyl 2-({1-methyl-1H-pyrazolo[1,5-a]imidazol-7-yl}formamido)-2-(3-methylphenyl)acetate

• ChemBase编号: 773083
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NC(C(=O)OC)c1cc(ccc1)C
• Canonical SMILES: COC(=O)C(c1cccc(c1)C)NC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C17H18N4O3/c1-11-5-4-6-12(9-11)14(17(23)24-3)19-15(22)13-10-18-21-8-7-20(2)16(13)21/h4-10,14H,1-3H3,(H,19,22)
• InChIKey: LTYGSTWFUGJMIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({1-methyl-1H-pyrazolo[1,5-a]imidazol-7-yl}formamido)-2-(3-methylphenyl)acetate
• IUPAC传统名: methyl 2-(3-methylphenyl)-2-({1-methylpyrazolo[1,5-a]imidazol-7-yl}formamido)acetate
• 别名: methyl {[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]amino}(3-methylphenyl)acetate

理论计算性质

JChem

• Acid pKa: 13.259208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.233386
• LogD (pH = 7.4): 2.2333858
• Log P: 2.2333863
• 摩尔折射率: 98.8792 cm^3
• 极化性: 33.265423 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.32
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5