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

• ChemBase编号: 597355
• 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)Nc1nnn(c1)CC)c1sc(cc1)C
• Canonical SMILES: CCn1nnc(c1)NC(=O)Cn1cc(c(n1)c1ccc(s1)C)C
• InChI: InChI=1S/C15H18N6OS/c1-4-20-8-13(17-19-20)16-14(22)9-21-7-10(2)15(18-21)12-6-5-11(3)23-12/h5-8H,4,9H2,1-3H3,(H,16,22)
• InChIKey: CZCWFFPSZCNXHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-[4-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(1-ethyl-1,2,3-triazol-4-yl)-2-[4-methyl-3-(5-methylthiophen-2-yl)pyrazol-1-yl]acetamide
• 别名: N-(1-ethyl-1H-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: 10.843521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2811213
• LogD (pH = 7.4): 3.2809978
• Log P: 3.2811468
• 摩尔折射率: 113.3974 cm^3
• 极化性: 34.30589 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: 2.19
• LOG S: -3.48
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5