N-[2-({5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazol-3-yl}formamido)ethyl]acetamide

• ChemBase编号: 500431
• 分子式: C16H17F3N4O3
• 平均质量: 370.3263896
• 单一同位素质量: 370.12527508
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O3/c1-10(24)20-5-6-21-15(25)14-8-12(22-23-14)9-26-13-4-2-3-11(7-13)16(17,18)19/h2-4,7-8H,5-6,9H2,1H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: MSMJVMMWTNLDGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazol-3-yl}formamido)ethyl]acetamide
• IUPAC传统名: N-[2-({5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazol-3-yl}formamido)ethyl]acetamide
• 别名: N-[2-(acetylamino)ethyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.113059
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1240062
• LogD (pH = 7.4): 1.115988
• Log P: 1.1241107
• 摩尔折射率: 87.6691 cm^3
• 极化性: 31.959507 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.05
• LOG S: -4.83
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7