7-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

• ChemBase编号: 454329
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: C1(S(=O)(=O)c2ccccc2)(C(=O)N2Cc3n(c(nn3)C)C(C2)C)CC1
• Canonical SMILES: O=C(C1(CC1)S(=O)(=O)c1ccccc1)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C17H20N4O3S/c1-12-10-20(11-15-19-18-13(2)21(12)15)16(22)17(8-9-17)25(23,24)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3
• InChIKey: XCJBVYKWASAIAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC传统名: 7-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• 别名: 3,5-dimethyl-7-{[1-(phenylsulfonyl)cyclopropyl]carbonyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39226615
• LogD (pH = 7.4): 0.39272937
• Log P: 0.39273527
• 摩尔折射率: 93.6616 cm^3
• 极化性: 36.294193 Å^3
• 极化表面积: 85.16 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: 0
• Log P: -0.26
• LOG S: -2.92
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 3