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

• ChemBase编号: 625199
• 分子式: C18H28N6OS
• 平均质量: 376.51952
• 单一同位素质量: 376.20453055
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2nc(sc2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cc1csc(n1)C)CN(C)C
• InChI: InChI=1S/C18H28N6OS/c1-5-24-16(11-22(3)4)20-21-18(24)14-6-8-23(9-7-14)17(25)10-15-12-26-13(2)19-15/h12,14H,5-11H2,1-4H3
• InChIKey: KRIFUFIBNPTOII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7079461
• LogD (pH = 7.4): 0.27717444
• Log P: 0.3280039
• 摩尔折射率: 105.1812 cm^3
• 极化性: 39.441437 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.59
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6