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

• ChemBase编号: 598048
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2nc(cs2)C(C)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1scc(n1)C(C)C
• InChI: InChI=1S/C16H23N5O2S/c1-4-21-13(18-19-16(21)23)11-5-7-20(8-6-11)15(22)14-17-12(9-24-14)10(2)3/h9-11H,4-8H2,1-3H3,(H,19,23)
• InChIKey: ZQWAGMZFJDVHOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.9995459
• LogD (pH = 7.4): 1.9992383
• Log P: 1.9995502
• 摩尔折射率: 91.9574 cm^3
• 极化性: 34.680046 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
• Acid pKa: 10.509678
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.53
• LOG S: -3.06
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1