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

• ChemBase编号: 476762
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H25N5O2S/c1-5-22-14(19-20-17(22)24)12-6-8-21(9-7-12)16(23)13-11(4)18-15(25-13)10(2)3/h10,12H,5-9H2,1-4H3,(H,20,24)
• InChIKey: ISMGFVCJAJJVSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-4-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-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8774503
• LogD (pH = 7.4): 1.8771969
• Log P: 1.8775095
• 摩尔折射率: 96.705 cm^3
• 极化性: 36.428486 Å^3
• 极化表面积: 77.9 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: 1
• Log P: 2.03
• LOG S: -3.58
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4