N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-[4-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 720210
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: c1(nn(cc1C)CC(=O)Nc1nn(nc1)CC)c1sc(cc1)C
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1cc(c(n1)c1ccc(s1)C)C
• InChI: InChI=1S/C15H18N6OS/c1-4-21-16-7-13(18-21)17-14(22)9-20-8-10(2)15(19-20)12-6-5-11(3)23-12/h5-8H,4,9H2,1-3H3,(H,17,18,22)
• InChIKey: MDTYARYWCPCYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-[4-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(2-ethyl-1,2,3-triazol-4-yl)-2-[4-methyl-3-(5-methylthiophen-2-yl)pyrazol-1-yl]acetamide
• 别名: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-[4-methyl-3-(5-methyl-2-thienyl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.826772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.986297
• LogD (pH = 7.4): 2.9861677
• Log P: 2.9863224
• 摩尔折射率: 113.969 cm^3
• 极化性: 34.292027 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.9
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5