N-(2-methoxyethyl)-5-methyl-1-propyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 652071
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(C(=O)N(Cc2sccc2)CCOC)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1cccs1)CCOC
• InChI: InChI=1S/C16H23N3O2S/c1-4-7-19-13(2)15(11-17-19)16(20)18(8-9-21-3)12-14-6-5-10-22-14/h5-6,10-11H,4,7-9,12H2,1-3H3
• InChIKey: FROGZCBHWUYTOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-methyl-1-propyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-methyl-1-propyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-5-methyl-1-propyl-N-(2-thienylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3683252
• LogD (pH = 7.4): 2.3683684
• Log P: 2.3683689
• 摩尔折射率: 100.8015 cm^3
• 极化性: 33.5114 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.93
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8