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

• ChemBase编号: 337471
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H21N7O/c26-18(6-3-15-9-17-11-19-7-8-24(17)23-15)21-10-14-1-4-16(5-2-14)25-13-20-12-22-25/h1-2,4-5,9,12-13,19H,3,6-8,10-11H2,(H,21,26)
• InChIKey: LTWQVCFHKDIBMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.130366
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9077618
• LogD (pH = 7.4): -0.23384514
• Log P: 0.20466924
• 摩尔折射率: 110.47 cm^3
• 极化性: 37.733948 Å^3
• 极化表面积: 89.66 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: 2
• Log P: -0.94
• LOG S: -2.27
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6