N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(piperidine-1-sulfonyl)benzamide

• ChemBase编号: 836346
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc(C(=O)NC(c2ncnn2C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCCCC1)NC(c1ncnn1C)C
• InChI: InChI=1S/C17H23N5O3S/c1-13(16-18-12-19-21(16)2)20-17(23)14-7-6-8-15(11-14)26(24,25)22-9-4-3-5-10-22/h6-8,11-13H,3-5,9-10H2,1-2H3,(H,20,23)
• InChIKey: CIZJWRLTNYMYAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(piperidine-1-sulfonyl)benzamide
• IUPAC传统名: N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(piperidine-1-sulfonyl)benzamide
• 别名: N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(piperidin-1-ylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.94661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0590137
• LogD (pH = 7.4): 1.0590549
• Log P: 1.0590554
• 摩尔折射率: 110.6374 cm^3
• 极化性: 37.94202 Å^3
• 极化表面积: 97.19 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: 1.06
• LOG S: -2.86
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4