ethyl N-[4-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamido)phenyl]carbamate

• ChemBase编号: 666916
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1ccc(NC(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)Nc1ccc(cc1)NC(=O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H23N5O3/c1-2-26-18(25)21-14-5-3-13(4-6-14)20-17(24)8-7-15-11-16-12-19-9-10-23(16)22-15/h3-6,11,19H,2,7-10,12H2,1H3,(H,20,24)(H,21,25)
• InChIKey: CYAYCRLHCVWTAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-[4-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamido)phenyl]carbamate
• IUPAC传统名: ethyl N-[4-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamido)phenyl]carbamate
• 别名: ethyl (4-{[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]amino}phenyl)carbamate

理论计算性质

JChem

• Acid pKa: 13.081261
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.80005777
• LogD (pH = 7.4): 0.87376136
• Log P: 1.3122752
• 摩尔折射率: 111.1152 cm^3
• 极化性: 37.128384 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.05
• LOG S: -3.16
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 7