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

• ChemBase编号: 496194
• 分子式: C16H23N5O2S2
• 平均质量: 381.51612
• 单一同位素质量: 381.129317
• SMILES: n1(c(nnc1C)SCCNC(=O)C(NC(=O)c1sccc1)(C)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)C(NC(=O)c2cccs2)(C)C)nnc1C
• InChI: InChI=1S/C16H23N5O2S2/c1-5-21-11(2)19-20-15(21)25-10-8-17-14(23)16(3,4)18-13(22)12-7-6-9-24-12/h6-7,9H,5,8,10H2,1-4H3,(H,17,23)(H,18,22)
• InChIKey: LVUKIYUMEWIDKB-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}-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-[2-({2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}amino)-1,1-dimethyl-2-oxoethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.19287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3353677
• LogD (pH = 7.4): 1.3358144
• Log P: 1.3358201
• 摩尔折射率: 102.7151 cm^3
• 极化性: 38.132046 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.91
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8