N-ethyl-2-{[5-(3-fluorophenoxymethyl)-1H-pyrazol-3-yl]formamido}propanamide

• ChemBase编号: 840778
• 分子式: C16H19FN4O3
• 平均质量: 334.3454632
• 单一同位素质量: 334.14411871
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC(C(=O)NCC)C
• Canonical SMILES: CCNC(=O)C(NC(=O)c1n[nH]c(c1)COc1cccc(c1)F)C
• InChI: InChI=1S/C16H19FN4O3/c1-3-18-15(22)10(2)19-16(23)14-8-12(20-21-14)9-24-13-6-4-5-11(17)7-13/h4-8,10H,3,9H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: BUZJCMZDAZCTJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{[5-(3-fluorophenoxymethyl)-1H-pyrazol-3-yl]formamido}propanamide
• IUPAC传统名: N-ethyl-2-{[5-(3-fluorophenoxymethyl)-1H-pyrazol-3-yl]formamido}propanamide
• 别名: N-[2-(ethylamino)-1-methyl-2-oxoethyl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.100478
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1872828
• LogD (pH = 7.4): 1.1790313
• Log P: 1.1873903
• 摩尔折射率: 86.5642 cm^3
• 极化性: 32.27394 Å^3
• 极化表面积: 96.11 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: 3
• Log P: 0.17
• LOG S: -3.09
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7