N-methyl-1-propyl-N-[1-(thiophen-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 315500
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: c1(C(=O)N(C(c2sccc2)C)C)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N(C(c1cccs1)C)C
• InChI: InChI=1S/C14H19N3OS/c1-4-9-17-12(7-8-15-17)14(18)16(3)11(2)13-6-5-10-19-13/h5-8,10-11H,4,9H2,1-3H3
• InChIKey: OMVMNMMVGKLPHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-propyl-N-[1-(thiophen-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-2-propyl-N-[1-(thiophen-2-yl)ethyl]pyrazole-3-carboxamide
• 别名: N-methyl-1-propyl-N-[1-(2-thienyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5523455
• LogD (pH = 7.4): 2.552359
• Log P: 2.5523593
• 摩尔折射率: 88.9046 cm^3
• 极化性: 29.20172 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.12
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5