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

• ChemBase编号: 583291
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2nc(sc2)C(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2csc(n2)C(C)C)nn(c1=O)C
• InChI: InChI=1S/C18H27N5O2S/c1-5-23-15(20-21(4)18(23)25)10-13-6-8-22(9-7-13)17(24)14-11-26-16(19-14)12(2)3/h11-13H,5-10H2,1-4H3
• InChIKey: GSQBCLQWLNZHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-({1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{[1-(2-isopropyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]piperidin-4-yl}methyl)-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): 2.411826
• LogD (pH = 7.4): 2.4118278
• Log P: 2.4118278
• 摩尔折射率: 101.4292 cm^3
• 极化性: 38.33456 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.42
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5