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

• ChemBase编号: 545463
• 分子式: C16H15FN4O2S
• 平均质量: 346.3793032
• 单一同位素质量: 346.08997496
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCCc1ncsc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCCc1cscn1
• InChI: InChI=1S/C16H15FN4O2S/c17-11-2-1-3-14(6-11)23-8-13-7-15(21-20-13)16(22)18-5-4-12-9-24-10-19-12/h1-3,6-7,9-10H,4-5,8H2,(H,18,22)(H,20,21)
• InChIKey: IKPLVVRQJWGHHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.114002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0684588
• LogD (pH = 7.4): 2.060743
• Log P: 2.068852
• 摩尔折射率: 88.5164 cm^3
• 极化性: 32.91532 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: 2.24
• LOG S: -5.5
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7