N-methyl-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}benzamide

• ChemBase编号: 756773
• 分子式: C18H17N7OS
• 平均质量: 379.43888
• 单一同位素质量: 379.1215292
• SMILES: n1(nnnc1C)c1cc(C(=O)N(Cc2cc(n[nH]2)c2sccc2)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C18H17N7OS/c1-12-19-22-23-25(12)15-6-3-5-13(9-15)18(26)24(2)11-14-10-16(21-20-14)17-7-4-8-27-17/h3-10H,11H2,1-2H3,(H,20,21)
• InChIKey: QEEQDRUBAIHSIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}benzamide
• IUPAC传统名: N-methyl-3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}benzamide
• 别名: N-methyl-3-(5-methyl-1H-tetrazol-1-yl)-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.683816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1905813
• LogD (pH = 7.4): 2.1906068
• Log P: 2.1906092
• 摩尔折射率: 106.137 cm^3
• 极化性: 39.954647 Å^3
• 极化表面积: 92.59 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: 1.23
• LOG S: -3.02
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5