methyl 4-methoxy-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)benzoate

• ChemBase编号: 755276
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(c2n(c3cc(C(=O)OC)ccc3OC)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: COC(=O)c1ccc(c(c1)n1ccnc1c1nn2c(c1)CNCC2)OC
• InChI: InChI=1S/C18H19N5O3/c1-25-16-4-3-12(18(24)26-2)9-15(16)22-7-6-20-17(22)14-10-13-11-19-5-8-23(13)21-14/h3-4,6-7,9-10,19H,5,8,11H2,1-2H3
• InChIKey: KHWRHVLQZCAQAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methoxy-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)benzoate
• IUPAC传统名: methyl 4-methoxy-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)benzoate
• 别名: methyl 4-methoxy-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6028469
• LogD (pH = 7.4): 1.1606447
• Log P: 1.7275217
• 摩尔折射率: 127.2844 cm^3
• 极化性: 37.68316 Å^3
• 极化表面积: 83.2 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: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.94
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 5