4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide

• ChemBase编号: 848383
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n12nc(cc1CNCC2)CNC(=O)CCCn1nc(cc1C)C
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCC2)CCCn1nc(cc1C)C
• InChI: InChI=1S/C16H24N6O/c1-12-8-13(2)21(19-12)6-3-4-16(23)18-10-14-9-15-11-17-5-7-22(15)20-14/h8-9,17H,3-7,10-11H2,1-2H3,(H,18,23)
• InChIKey: JAQIQZLDWQGCKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.251103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4049416
• LogD (pH = 7.4): -0.73359066
• Log P: -0.30694187
• 摩尔折射率: 111.1108 cm^3
• 极化性: 33.727547 Å^3
• 极化表面积: 76.77 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: 4
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.16
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6