methyl 5-(butane-2-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 730429
• 分子式: C12H19N3O4S
• 平均质量: 301.36196
• 单一同位素质量: 301.1096271
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)OC)CC1)C(CC)C
• Canonical SMILES: CCC(S(=O)(=O)N1CCn2c(C1)cc(n2)C(=O)OC)C
• InChI: InChI=1S/C12H19N3O4S/c1-4-9(2)20(17,18)14-5-6-15-10(8-14)7-11(13-15)12(16)19-3/h7,9H,4-6,8H2,1-3H3
• InChIKey: QDZYASVJGDGWHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(butane-2-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(butane-2-sulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-(sec-butylsulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.60252285
• LogD (pH = 7.4): 0.6025231
• Log P: 0.6025231
• 摩尔折射率: 84.8771 cm^3
• 极化性: 29.158876 Å^3
• 极化表面积: 81.5 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: 1.07
• LOG S: -2.31
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 4