N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-4-(trifluoromethyl)pyridin-2-amine

• ChemBase编号: 345530
• 分子式: C15H12F3N5
• 平均质量: 319.2844896
• 单一同位素质量: 319.10448007
• SMILES: n1(c2c(CNc3nccc(C(F)(F)F)c3)cccn2)cncc1
• Canonical SMILES: FC(c1ccnc(c1)NCc1cccnc1n1cncc1)(F)F
• InChI: InChI=1S/C15H12F3N5/c16-15(17,18)12-3-5-20-13(8-12)22-9-11-2-1-4-21-14(11)23-7-6-19-10-23/h1-8,10H,9H2,(H,20,22)
• InChIKey: WRIFCGPGNAIBDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-4-(trifluoromethyl)pyridin-2-amine
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-4-(trifluoromethyl)pyridin-2-amine
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-4-(trifluoromethyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.36394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3598273
• LogD (pH = 7.4): 2.5119674
• Log P: 2.5650802
• 摩尔折射率: 91.0997 cm^3
• 极化性: 28.623396 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.42
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4