4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase编号: 780471
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(n(nc(n1)Cc1sccc1)C1CCN(CC1)C)c1c(onc1CC)C
• Canonical SMILES: CCc1noc(c1c1nc(nn1C1CCN(CC1)C)Cc1cccs1)C
• InChI: InChI=1S/C19H25N5OS/c1-4-16-18(13(2)25-22-16)19-20-17(12-15-6-5-11-26-15)21-24(19)14-7-9-23(3)10-8-14/h5-6,11,14H,4,7-10,12H2,1-3H3
• InChIKey: UJOKZUNOSIMKEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine
• IUPAC传统名: 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine
• 别名: 4-[5-(3-ethyl-5-methylisoxazol-4-yl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.229601
• LogD (pH = 7.4): 1.9093167
• Log P: 3.4573066
• 摩尔折射率: 126.7345 cm^3
• 极化性: 39.667274 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.63
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5