N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 575758
• 分子式: C14H23N5O2S2
• 平均质量: 357.49472
• 单一同位素质量: 357.129317
• SMILES: n1(c(nnc1C)SCCNC(=O)C1NC(=O)C(SC1)(C)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)C2CSC(C(=O)N2)(C)C)nnc1C
• InChI: InChI=1S/C14H23N5O2S2/c1-5-19-9(2)17-18-13(19)22-7-6-15-11(20)10-8-23-14(3,4)12(21)16-10/h10H,5-8H2,1-4H3,(H,15,20)(H,16,21)
• InChIKey: LCENXSVEIKRYIO-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}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.6179695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.037370495
• LogD (pH = 7.4): -0.037153713
• Log P: -0.036915164
• 摩尔折射率: 95.6144 cm^3
• 极化性: 36.09476 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.43
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6