2-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 789380
• 分子式: C12H13N7OS
• 平均质量: 303.34292
• 单一同位素质量: 303.09022907
• SMILES: n1(nnc(n1)C)CC(=O)Nc1n(ncc1)Cc1sccc1
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccs1)Cn1nnc(n1)C
• InChI: InChI=1S/C12H13N7OS/c1-9-15-17-19(16-9)8-12(20)14-11-4-5-13-18(11)7-10-3-2-6-21-10/h2-6H,7-8H2,1H3,(H,14,20)
• InChIKey: ZITNFGDYWOCINI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(5-methyl-1,2,3,4-tetrazol-2-yl)-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
• 别名: 2-(5-methyl-2H-tetrazol-2-yl)-N-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.978359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3137724
• LogD (pH = 7.4): 1.3138391
• Log P: 1.313841
• 摩尔折射率: 101.8706 cm^3
• 极化性: 28.566427 Å^3
• 极化表面积: 90.52 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: 0.97
• LOG S: -2.24
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5