N-(3-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide

• ChemBase编号: 642345
• 分子式: C15H27N5O4S
• 平均质量: 373.47098
• 单一同位素质量: 373.17837537
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)CCNS(=O)(=O)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)CCNS(=O)(=O)C)nn(c1=O)C
• InChI: InChI=1S/C15H27N5O4S/c1-4-20-13(17-18(2)15(20)22)11-12-6-9-19(10-7-12)14(21)5-8-16-25(3,23)24/h12,16H,4-11H2,1-3H3
• InChIKey: IJDHQCQVTUCVBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide
• IUPAC传统名: N-(3-{4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide
• 别名: N-(3-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.218029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2268091
• LogD (pH = 7.4): -1.2268668
• Log P: -1.2268084
• 摩尔折射率: 93.3841 cm^3
• 极化性: 36.62995 Å^3
• 极化表面积: 102.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.84
• 极化表面积: 106.3 Å^2
• 可自由旋转的化学键: 6