3-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]urea

• ChemBase编号: 621749
• 分子式: C17H21N7O2S
• 平均质量: 387.45934
• 单一同位素质量: 387.14774395
• SMILES: n1(c(nnc1C)SCCNC(=O)Nc1ccc(c2nc(no2)C)cc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)Nc2ccc(cc2)c2onc(n2)C)nnc1C
• InChI: InChI=1S/C17H21N7O2S/c1-4-24-12(3)21-22-17(24)27-10-9-18-16(25)20-14-7-5-13(6-8-14)15-19-11(2)23-26-15/h5-8H,4,9-10H2,1-3H3,(H2,18,20,25)
• InChIKey: UCCXNGHBDBOLRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]urea
• IUPAC传统名: 3-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]urea
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-N'-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.859553
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0869644
• LogD (pH = 7.4): 2.0874097
• Log P: 2.087417
• 摩尔折射率: 118.6179 cm^3
• 极化性: 39.346344 Å^3
• 极化表面积: 110.76 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: 6
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.23
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 7