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

• ChemBase编号: 585591
• 分子式: C12H21N5O2S
• 平均质量: 299.39244
• 单一同位素质量: 299.14159594
• SMILES: n1(c(nnc1C)SCCNC(=O)C1OCCNC1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)C2CNCCO2)nnc1C
• InChI: InChI=1S/C12H21N5O2S/c1-3-17-9(2)15-16-12(17)20-7-5-14-11(18)10-8-13-4-6-19-10/h10,13H,3-8H2,1-2H3,(H,14,18)
• InChIKey: KZYLZSCJWGJGFH-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}morpholine-2-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}morpholine-2-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.844504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0196962
• LogD (pH = 7.4): -1.3227738
• Log P: -0.82557625
• 摩尔折射率: 80.0981 cm^3
• 极化性: 30.346188 Å^3
• 极化表面积: 81.07 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: 2
• Log P: -0.84
• LOG S: -1.98
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6