methyl 5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 684851
• 分子式: C13H16ClN5O4S
• 平均质量: 373.81524
• 单一同位素质量: 373.0611527
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C13H16ClN5O4S/c1-8-11(12(14)17(2)15-8)24(21,22)18-4-5-19-9(7-18)6-10(16-19)13(20)23-3/h6H,4-5,7H2,1-3H3
• InChIKey: DHGMGWNLWHIJEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0049674977
• LogD (pH = 7.4): -0.0049493113
• Log P: -0.0049490794
• 摩尔折射率: 109.3879 cm^3
• 极化性: 33.771523 Å^3
• 极化表面积: 99.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.75
• 极化表面积: 99.32 Å^2
• 可自由旋转的化学键: 3