N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase编号: 822755
• 分子式: C14H17N5O3S
• 平均质量: 335.38148
• 单一同位素质量: 335.10521043
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2cc(c3nnc([nH]3)C)ccc2)CC1
• Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C14H17N5O3S/c1-10-15-13(18-17-10)11-3-2-4-12(9-11)16-14(20)19-5-7-23(21,22)8-6-19/h2-4,9H,5-8H2,1H3,(H,16,20)(H,15,17,18)
• InChIKey: HNYSZWNCUBZCEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• 别名: N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]thiomorpholine-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 10.521715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9473637
• LogD (pH = 7.4): -0.94627386
• Log P: -0.94596714
• 摩尔折射率: 97.7062 cm^3
• 极化性: 33.341587 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.73
• LOG S: -1.48
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 2