5-(phenoxymethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 593147
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCCc1cscn1
• InChI: InChI=1S/C16H16N4O2S/c21-16(17-7-6-12-10-23-11-18-12)15-8-13(19-20-15)9-22-14-4-2-1-3-5-14/h1-5,8,10-11H,6-7,9H2,(H,17,21)(H,19,20)
• InChIKey: XTWVGYYHZDTNBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(phenoxymethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(phenoxymethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(phenoxymethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.114003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9257568
• LogD (pH = 7.4): 1.9180411
• Log P: 1.92615
• 摩尔折射率: 88.3 cm^3
• 极化性: 33.176018 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -5.14
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7