benzyl N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}carbamate

• ChemBase编号: 452898
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12n(nc(c1)CNC(=O)OCc1ccccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(OCc1ccccc1)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H23N5O3/c1-21(2)18(25)22-8-9-23-16(12-22)10-15(20-23)11-19-17(24)26-13-14-6-4-3-5-7-14/h3-7,10H,8-9,11-13H2,1-2H3,(H,19,24)
• InChIKey: LWNBPYRNKKKEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}carbamate
• IUPAC传统名: benzyl N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}carbamate
• 别名: benzyl ({5-[(dimethylamino)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)carbamate

理论计算性质

JChem

• Acid pKa: 13.860833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8015034
• LogD (pH = 7.4): 0.8015305
• Log P: 0.80153096
• 摩尔折射率: 107.7851 cm^3
• 极化性: 36.847263 Å^3
• 极化表面积: 79.7 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: 1.01
• LOG S: -2.67
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5