3-{1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-4-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 341899
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)Cc2sc(nc2C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C17H25N5O2S/c1-5-22-16(19-20(4)17(22)24)13-6-8-21(9-7-13)15(23)10-14-11(2)18-12(3)25-14/h13H,5-10H2,1-4H3
• InChIKey: KFESRSZMNPFMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-4-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-4-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-4-yl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8359486
• LogD (pH = 7.4): 0.83780503
• Log P: 0.83782876
• 摩尔折射率: 96.4517 cm^3
• 极化性: 36.6171 Å^3
• 极化表面积: 69.11 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: 4
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.79
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4