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

• ChemBase编号: 817073
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2c(nns2)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1snnc1C)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C18H20N6O2S/c1-12-15(27-22-19-12)17(25)23-9-7-14(8-10-23)16-20-21-18(26)24(16)11-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H,21,26)
• InChIKey: DZXNWKDAIBWAIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-{1-[(4-methyl-1,2,3-thiadiazol-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: 10.499121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8085283
• LogD (pH = 7.4): 1.808213
• Log P: 1.8085326
• 摩尔折射率: 102.0165 cm^3
• 极化性: 37.895893 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -3.09
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4