N,N-dimethyl-2-({[methyl(propan-2-yl)sulfamoyl]amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 862404
• 分子式: C14H26N6O3S
• 平均质量: 358.45964
• 单一同位素质量: 358.17870972
• SMILES: S(=O)(=O)(N(C(C)C)C)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: CC(N(S(=O)(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C)C)C
• InChI: InChI=1S/C14H26N6O3S/c1-11(2)18(5)24(22,23)15-9-12-8-13-10-19(14(21)17(3)4)6-7-20(13)16-12/h8,11,15H,6-7,9-10H2,1-5H3
• InChIKey: BAWSBPFPQVAINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({[methyl(propan-2-yl)sulfamoyl]amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-({[isopropyl(methyl)sulfamoyl]amino}methyl)-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-[({[isopropyl(methyl)amino]sulfonyl}amino)methyl]-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.10429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2825501
• LogD (pH = 7.4): -1.2832735
• Log P: -1.2825137
• 摩尔折射率: 102.8854 cm^3
• 极化性: 35.929714 Å^3
• 极化表面积: 90.78 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: 4
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.27
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 3