N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 413305
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(n[nH]c1CNC(=O)CCc1nn2c(c1)CNCC2)c1ccccc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N7O/c26-17(7-6-14-10-15-11-19-8-9-25(15)24-14)20-12-16-21-18(23-22-16)13-4-2-1-3-5-13/h1-5,10,19H,6-9,11-12H2,(H,20,26)(H,21,22,23)
• InChIKey: QNBUOYCZIZLMLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.194284
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2256782
• LogD (pH = 7.4): 0.3727472
• Log P: 0.47270015
• 摩尔折射率: 120.5338 cm^3
• 极化性: 37.74231 Å^3
• 极化表面积: 100.52 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: 3
• Log P: -0.2
• LOG S: -2.9
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6