3-(5-methyl-1H-pyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 866022
• 分子式: C12H15N3OS
• 平均质量: 249.332
• 单一同位素质量: 249.09358312
• SMILES: n1(nccc1C)CCC(=O)NCc1sccc1
• Canonical SMILES: O=C(CCn1nccc1C)NCc1cccs1
• InChI: InChI=1S/C12H15N3OS/c1-10-4-6-14-15(10)7-5-12(16)13-9-11-3-2-8-17-11/h2-4,6,8H,5,7,9H2,1H3,(H,13,16)
• InChIKey: GFCPXBOOCHWONO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-pyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-(5-methylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-(5-methyl-1H-pyrazol-1-yl)-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.191262
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3693668
• LogD (pH = 7.4): 1.3697463
• Log P: 1.3697512
• 摩尔折射率: 79.1165 cm^3
• 极化性: 25.73644 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.37
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5