4-(3-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-3-oxopropyl)-N-methylbenzene-1-sulfonamide

• ChemBase编号: 663215
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)CCc1ccc(S(=O)(=O)NC)cc1)C
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCC(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C17H23N5O3S/c1-12-10-21(11-16-20-19-13(2)22(12)16)17(23)9-6-14-4-7-15(8-5-14)26(24,25)18-3/h4-5,7-8,12,18H,6,9-11H2,1-3H3
• InChIKey: SVOYFCARWQSLSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1821785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16428933
• LogD (pH = 7.4): -0.16445279
• Log P: -0.16381212
• 摩尔折射率: 99.5346 cm^3
• 极化性: 38.161026 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.31
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4