4-ethyl-1-methyl-3-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 652893
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2sc(nc2C)C(C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C18H27N5O2S/c1-6-23-15(20-21(5)18(23)25)13-8-7-9-22(10-13)17(24)14-12(4)19-16(26-14)11(2)3/h11,13H,6-10H2,1-5H3
• InChIKey: OIIIOIPMSANJLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]piperidin-3-yl}-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): 2.2570379
• LogD (pH = 7.4): 2.2570922
• Log P: 2.257093
• 摩尔折射率: 101.4477 cm^3
• 极化性: 38.258434 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: -0.51
• LOG S: -2.83
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4