2-(3-methyl-1H-pyrazol-1-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 382416
• 分子式: C19H17F3N4O2
• 平均质量: 390.3590896
• 单一同位素质量: 390.13036046
• SMILES: n1(nc(cc1)C)CC(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: O=C(Cn1ccc(n1)C)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O2/c1-13-7-9-26(25-13)12-17(27)24-11-14-4-3-8-23-18(14)28-16-6-2-5-15(10-16)19(20,21)22/h2-10H,11-12H2,1H3,(H,24,27)
• InChIKey: FJBWEENERWIEHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(3-methylpyrazol-1-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide
• 别名: 2-(3-methyl-1H-pyrazol-1-yl)-N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.09596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9056356
• LogD (pH = 7.4): 2.906574
• Log P: 2.9065866
• 摩尔折射率: 107.3401 cm^3
• 极化性: 35.764503 Å^3
• 极化表面积: 69.04 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: 3.0
• LOG S: -5.71
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6