N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 737906
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: n1(c(nnc1C)SCCNC(=O)c1noc(c1)C(C)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2noc(c2)C(C)C)nnc1C
• InChI: InChI=1S/C14H21N5O2S/c1-5-19-10(4)16-17-14(19)22-7-6-15-13(20)11-8-12(9(2)3)21-18-11/h8-9H,5-7H2,1-4H3,(H,15,20)
• InChIKey: GXIRYGKIEQABJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-5-isopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.39249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3636917
• LogD (pH = 7.4): 1.3641346
• Log P: 1.3641441
• 摩尔折射率: 89.0298 cm^3
• 极化性: 32.323116 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.72
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7