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

• ChemBase编号: 705978
• 分子式: C11H15N7OS
• 平均质量: 293.3481
• 单一同位素质量: 293.10587914
• SMILES: n1c([nH]nc1C)C1CN(C(=O)Nc2snnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]nc(n1)C)Nc1cnns1
• InChI: InChI=1S/C11H15N7OS/c1-7-13-10(16-15-7)8-3-2-4-18(6-8)11(19)14-9-5-12-17-20-9/h5,8H,2-4,6H2,1H3,(H,14,19)(H,13,15,16)
• InChIKey: PMSATPBYTLWHHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.932099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5737874
• LogD (pH = 7.4): 0.5617827
• Log P: 0.57404685
• 摩尔折射率: 76.4178 cm^3
• 极化性: 27.366653 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: -0.68
• LOG S: -2.07
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 2