N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 615490
• 分子式: C15H17N7OS
• 平均质量: 343.40678
• 单一同位素质量: 343.1215292
• SMILES: c12c(NC(=O)N3CC(c4nnc[nH]4)CCC3)c(ccc1nsn2)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc[nH]1)Nc1c(C)ccc2c1nsn2
• InChI: InChI=1S/C15H17N7OS/c1-9-4-5-11-13(21-24-20-11)12(9)18-15(23)22-6-2-3-10(7-22)14-16-8-17-19-14/h4-5,8,10H,2-3,6-7H2,1H3,(H,18,23)(H,16,17,19)
• InChIKey: APQSKMWCUYPIIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.84996
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.451335
• LogD (pH = 7.4): 1.4501786
• Log P: 1.4515659
• 摩尔折射率: 94.1686 cm^3
• 极化性: 34.776333 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.32
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 2