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

• ChemBase编号: 655942
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2nc(cs2)C(C)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C17H27N5OS/c1-4-22-15(19-20-17(22)23)9-13-5-7-21(8-6-13)10-16-18-14(11-24-16)12(2)3/h11-13H,4-10H2,1-3H3,(H,20,23)
• InChIKey: INCYZVKATFFXKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.518202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46368334
• LogD (pH = 7.4): 2.129278
• Log P: 2.5271776
• 摩尔折射率: 96.0532 cm^3
• 极化性: 36.962402 Å^3
• 极化表面积: 60.83 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.35
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6