N-(4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}phenyl)ethane-1-sulfonamide

• ChemBase编号: 771145
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1ccc(NS(=O)(=O)CC)cc1)C2)C
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C16H21N5O3S/c1-4-25(23,24)19-14-7-5-13(6-8-14)16(22)20-9-11(2)21-12(3)17-18-15(21)10-20/h5-8,11,19H,4,9-10H2,1-3H3
• InChIKey: MCVNDIOVWWMICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}phenyl)ethane-1-sulfonamide
• IUPAC传统名: N-(4-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}phenyl)ethanesulfonamide
• 别名: N-{4-[(3,5-dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)carbonyl]phenyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.186078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.536665
• LogD (pH = 7.4): -0.5423626
• Log P: -0.53611666
• 摩尔折射率: 95.3832 cm^3
• 极化性: 36.1525 Å^3
• 极化表面积: 97.19 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: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.72
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3