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

• ChemBase编号: 485444
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(Cc1oc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccccc1F)Cc1ccc(o1)C
• InChI: InChI=1S/C19H20FN3O3/c1-3-23(11-15-9-8-13(2)26-15)19(24)17-10-14(21-22-17)12-25-18-7-5-4-6-16(18)20/h4-10H,3,11-12H2,1-2H3,(H,21,22)
• InChIKey: MFXDCZYBDFHZNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.076392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.931854
• LogD (pH = 7.4): 2.930975
• Log P: 2.9318664
• 摩尔折射率: 96.3167 cm^3
• 极化性: 35.554245 Å^3
• 极化表面积: 71.36 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: 1
• Log P: 1.84
• LOG S: -3.38
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 7