2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]pyridine-4-carbonitrile

• ChemBase编号: 405054
• 分子式: C19H13F3N4O
• 平均质量: 370.3279296
• 单一同位素质量: 370.10414572
• SMILES: C(c1cc(Oc2c(CNc3nccc(C#N)c3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: N#Cc1ccnc(c1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H13F3N4O/c20-19(21,22)15-4-1-5-16(10-15)27-18-14(3-2-7-25-18)12-26-17-9-13(11-23)6-8-24-17/h1-10H,12H2,(H,24,26)
• InChIKey: APADEXDVNALHSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]pyridine-4-carbonitrile
• IUPAC传统名: 2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]pyridine-4-carbonitrile
• 别名: 2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.039726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.157966
• LogD (pH = 7.4): 4.158295
• Log P: 4.158299
• 摩尔折射率: 95.1137 cm^3
• 极化性: 34.3128 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.82
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5