1-benzyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 708480
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(cn(nc1)Cc1ccccc1)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H20N6O/c25-18(20-10-16-8-17-11-19-6-7-24(17)22-16)15-9-21-23(13-15)12-14-4-2-1-3-5-14/h1-5,8-9,13,19H,6-7,10-12H2,(H,20,25)
• InChIKey: KMRJNJMRGQGGMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-benzyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrazole-4-carboxamide
• 别名: 1-benzyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.21263
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3544106
• LogD (pH = 7.4): 0.3139238
• Log P: 0.7405254
• 摩尔折射率: 117.6994 cm^3
• 极化性: 35.8139 Å^3
• 极化表面积: 76.77 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: 2
• Log P: 0.02
• LOG S: -2.98
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5