N-[2-(dimethylamino)ethyl]-5-(propane-2-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 434707
• 分子式: C14H25N5O3S
• 平均质量: 343.445
• 单一同位素质量: 343.16781069
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)NCCN(C)C)CC1)C(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)S(=O)(=O)C(C)C)C
• InChI: InChI=1S/C14H25N5O3S/c1-11(2)23(21,22)18-7-8-19-12(10-18)9-13(16-19)14(20)15-5-6-17(3)4/h9,11H,5-8,10H2,1-4H3,(H,15,20)
• InChIKey: BGYHFSJCTBCYBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(propane-2-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(propane-2-sulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-(isopropylsulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.041683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5182662
• LogD (pH = 7.4): -1.7696825
• Log P: -0.6305154
• 摩尔折射率: 100.322 cm^3
• 极化性: 34.57776 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.91
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5