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

• ChemBase编号: 585836
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)C
• InChI: InChI=1S/C18H19FN4O3/c1-3-12-8-14(26-22-12)10-23(2)18(24)16-9-13(20-21-16)11-25-17-7-5-4-6-15(17)19/h4-9H,3,10-11H2,1-2H3,(H,20,21)
• InChIKey: QMGKJPIGKBSMHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.080388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4316876
• LogD (pH = 7.4): 2.4308195
• Log P: 2.431703
• 摩尔折射率: 94.5654 cm^3
• 极化性: 34.711662 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.27
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7