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

• ChemBase编号: 738856
• 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(c2nnc(o2)C)cc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)Nc2ccc(cc2)c2nnc(o2)C)nnc1C
• InChI: InChI=1S/C17H21N7O2S/c1-4-24-11(2)20-23-17(24)27-10-9-18-16(25)19-14-7-5-13(6-8-14)15-22-21-12(3)26-15/h5-8H,4,9-10H2,1-3H3,(H2,18,19,25)
• InChIKey: LWZHARQSBHAJJI-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-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• IUPAC传统名: 3-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-N'-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.89354
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7090385
• LogD (pH = 7.4): 0.70948404
• Log P: 0.7094911
• 摩尔折射率: 118.7437 cm^3
• 极化性: 39.3472 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: 1.19
• LOG S: -3.04
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 7