N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 442838
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)c1nn2c(c1)CNCC2
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1cc2n(n1)CCNC2)C
• InChI: InChI=1S/C16H24N6O/c1-4-6-21-12(3)14(11(2)19-21)10-18-16(23)15-8-13-9-17-5-7-22(13)20-15/h8,17H,4-7,9-10H2,1-3H3,(H,18,23)
• InChIKey: SYTSZYNGNRTVQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.93855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1803808
• LogD (pH = 7.4): 0.31311756
• Log P: 0.5306926
• 摩尔折射率: 112.2508 cm^3
• 极化性: 33.44523 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: 0.44
• LOG S: -1.89
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5