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

• ChemBase编号: 554332
• 分子式: C14H20N6O2S
• 平均质量: 336.4126
• 单一同位素质量: 336.13684491
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2nc(sc2)NC)CC1)CC
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C14H20N6O2S/c1-3-20-11(17-18-14(20)22)9-4-6-19(7-5-9)12(21)10-8-23-13(15-2)16-10/h8-9H,3-7H2,1-2H3,(H,15,16)(H,18,22)
• InChIKey: TUHHEDXFZDDRHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-(1-{[2-(methylamino)-1,3-thiazol-4-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: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7899797
• LogD (pH = 7.4): 0.78967947
• Log P: 0.78999144
• 摩尔折射率: 87.9824 cm^3
• 极化性: 32.257385 Å^3
• 极化表面积: 89.93 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: 2
• Log P: 0.68
• LOG S: -2.24
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4