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

• ChemBase编号: 319409
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n12c(cc(n1)C)CN(CCC(=O)Nc1ccc(C(=O)OC)cc1)CC2
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CCN1CCn2c(C1)cc(n2)C
• InChI: InChI=1S/C18H22N4O3/c1-13-11-16-12-21(9-10-22(16)20-13)8-7-17(23)19-15-5-3-14(4-6-15)18(24)25-2/h3-6,11H,7-10,12H2,1-2H3,(H,19,23)
• InChIKey: ZLINMSXYBFSRBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.377192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7159738
• LogD (pH = 7.4): 0.9602354
• Log P: 1.3751239
• 摩尔折射率: 107.0907 cm^3
• 极化性: 35.889603 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.5
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6