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

• ChemBase编号: 692525
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c1(nn(cc1C)CC(=O)Nc1nnn(c1)CCC)c1sc(cc1)C
• Canonical SMILES: CCCn1nnc(c1)NC(=O)Cn1cc(c(n1)c1ccc(s1)C)C
• InChI: InChI=1S/C16H20N6OS/c1-4-7-21-9-14(18-20-21)17-15(23)10-22-8-11(2)16(19-22)13-6-5-12(3)24-13/h5-6,8-9H,4,7,10H2,1-3H3,(H,17,23)
• InChIKey: BZADZHJCJCRTBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.843459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8036435
• LogD (pH = 7.4): 3.8035202
• Log P: 3.8036692
• 摩尔折射率: 117.9214 cm^3
• 极化性: 36.142742 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.03
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6