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

• ChemBase编号: 334691
• 分子式: C13H23N5O4S
• 平均质量: 345.41782
• 单一同位素质量: 345.14707524
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCNS(=O)(=O)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C13H23N5O4S/c1-3-18-12(15-16-13(18)20)10-5-8-17(9-6-10)11(19)4-7-14-23(2,21)22/h10,14H,3-9H2,1-2H3,(H,16,20)
• InChIKey: VGCRDRYHUTWJKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.432047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6390907
• LogD (pH = 7.4): -1.6394563
• Log P: -1.6390859
• 摩尔折射率: 83.9123 cm^3
• 极化性: 32.983875 Å^3
• 极化表面积: 111.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.48
• 极化表面积: 117.16 Å^2
• 可自由旋转的化学键: 5