2-(cyclopropanesulfonamidomethyl)-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 492105
• 分子式: C13H21N5O3S
• 平均质量: 327.40254
• 单一同位素质量: 327.13651056
• SMILES: S(=O)(=O)(C1CC1)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNS(=O)(=O)C1CC1)N(C)C
• InChI: InChI=1S/C13H21N5O3S/c1-16(2)13(19)17-5-6-18-11(9-17)7-10(15-18)8-14-22(20,21)12-3-4-12/h7,12,14H,3-6,8-9H2,1-2H3
• InChIKey: XPGZOGNGIRRKTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.201123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2772859
• LogD (pH = 7.4): -1.2778596
• Log P: -1.2772515
• 摩尔折射率: 92.6087 cm^3
• 极化性: 31.863098 Å^3
• 极化表面积: 87.54 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: -1.3
• LOG S: -1.79
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3