N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[3-(2,5-dimethylthiophen-3-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 388560
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1nc(c2c(sc(c2)C)C)cc1
• Canonical SMILES: Cc1cc(c(s1)C)c1ccn(n1)CC(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C16H19N5OS/c1-10-7-15(20(4)18-10)17-16(22)9-21-6-5-14(19-21)13-8-11(2)23-12(13)3/h5-8H,9H2,1-4H3,(H,17,22)
• InChIKey: BGDZRDIERZBXBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[3-(2,5-dimethylthiophen-3-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(2,5-dimethylpyrazol-3-yl)-2-[3-(2,5-dimethylthiophen-3-yl)pyrazol-1-yl]acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[3-(2,5-dimethyl-3-thienyl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.067152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0664113
• LogD (pH = 7.4): 3.0671413
• Log P: 3.0671515
• 摩尔折射率: 114.0541 cm^3
• 极化性: 35.07395 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.94
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4