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

• ChemBase编号: 608336
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C17H25N5O2S/c1-3-5-15-18-13(11-25-15)16(23)21-8-6-12(7-9-21)10-14-19-20-17(24)22(14)4-2/h11-12H,3-10H2,1-2H3,(H,20,24)
• InChIKey: IDTQYAZYYDAGGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0897279
• LogD (pH = 7.4): 2.089428
• Log P: 2.089734
• 摩尔折射率: 96.559 cm^3
• 极化性: 36.504204 Å^3
• 极化表面积: 77.9 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: -0.32
• LOG S: -2.89
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6