5-(phenoxymethyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 850637
• 分子式: C16H15N3O2S
• 平均质量: 313.3742
• 单一同位素质量: 313.08849774
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCc1cccs1
• InChI: InChI=1S/C16H15N3O2S/c20-16(17-10-14-7-4-8-22-14)15-9-12(18-19-15)11-21-13-5-2-1-3-6-13/h1-9H,10-11H2,(H,17,20)(H,18,19)
• InChIKey: PFRLEDMEAPQMRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(phenoxymethyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(phenoxymethyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-(phenoxymethyl)-N-(2-thienylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.107814
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.861648
• LogD (pH = 7.4): 2.8535335
• Log P: 2.861754
• 摩尔折射率: 85.8043 cm^3
• 极化性: 32.192123 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -5.37
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6