5-methyl-N-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)-N-(prop-2-en-1-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 704565
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N(C1(CS(=O)(=O)CC1)C)CC=C
• Canonical SMILES: C=CCN(C1(C)CCS(=O)(=O)C1)C(=O)c1nn2c(c1)CN(CC2)C
• InChI: InChI=1S/C16H24N4O3S/c1-4-6-19(16(2)5-9-24(22,23)12-16)15(21)14-10-13-11-18(3)7-8-20(13)17-14/h4,10H,1,5-9,11-12H2,2-3H3
• InChIKey: YMUJECXYIDFPSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-allyl-5-methyl-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46772784
• LogD (pH = 7.4): -0.4337196
• Log P: -0.4332683
• 摩尔折射率: 104.2643 cm^3
• 极化性: 36.0458 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.58
• LOG S: -2.59
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4