5-benzyl-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 726774
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nn2c(c1)CN(CC2)Cc1ccccc1)CC#C
• InChI: InChI=1S/C20H22N4O/c1-3-10-23(11-4-2)20(25)19-14-18-16-22(12-13-24(18)21-19)15-17-8-6-5-7-9-17/h1,4-9,14H,2,10-13,15-16H2
• InChIKey: KPVTUGONPVOUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-benzyl-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-allyl-5-benzyl-N-prop-2-yn-1-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8950735
• LogD (pH = 7.4): 2.4443076
• Log P: 2.4586275
• 摩尔折射率: 111.2679 cm^3
• 极化性: 37.362488 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.66
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7