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

• ChemBase编号: 616699
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc3nc(sc3cc2)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H21N5O2S/c1-3-23-16(20-21-18(23)25)12-6-8-22(9-7-12)17(24)13-4-5-15-14(10-13)19-11(2)26-15/h4-5,10,12H,3,6-9H2,1-2H3,(H,21,25)
• InChIKey: HKYLDRSFOXXHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(2-methyl-1,3-benzothiazol-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): 1.8514342
• LogD (pH = 7.4): 1.8512968
• Log P: 1.8516109
• 摩尔折射率: 98.9903 cm^3
• 极化性: 38.428326 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.69
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3