3-chloro-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-(trifluoromethyl)pyridin-2-amine

• ChemBase编号: 586964
• 分子式: C15H11ClF3N5
• 平均质量: 353.7295496
• 单一同位素质量: 353.06550772
• SMILES: n1(c2c(CNc3ncc(C(F)(F)F)cc3Cl)cccn2)cncc1
• Canonical SMILES: Clc1cc(cnc1NCc1cccnc1n1cncc1)C(F)(F)F
• InChI: InChI=1S/C15H11ClF3N5/c16-12-6-11(15(17,18)19)8-23-13(12)22-7-10-2-1-3-21-14(10)24-5-4-20-9-24/h1-6,8-9H,7H2,(H,22,23)
• InChIKey: YTXMUEIJURYWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-(trifluoromethyl)pyridin-2-amine
• IUPAC传统名: 3-chloro-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-5-(trifluoromethyl)pyridin-2-amine
• 别名: 3-chloro-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-(trifluoromethyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 17.320335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7117229
• LogD (pH = 7.4): 3.1451735
• Log P: 3.1691248
• 摩尔折射率: 95.9045 cm^3
• 极化性: 30.609026 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: 3.23
• LOG S: -4.54
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4