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

• ChemBase编号: 699737
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2cc3c(nsn3)cc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H22N6OS/c1-2-23-16(18-19-17(23)24)10-12-5-7-22(8-6-12)11-13-3-4-14-15(9-13)21-25-20-14/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,19,24)
• InChIKey: IDZCUELTDWSSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]methyl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]methyl}-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-{[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]methyl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.5194025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0051634475
• LogD (pH = 7.4): 1.776816
• Log P: 2.563955
• 摩尔折射率: 98.2073 cm^3
• 极化性: 38.192104 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.47
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5