N-methyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridazin-3-amine

• ChemBase编号: 463730
• 分子式: C14H12F3N3
• 平均质量: 279.2603896
• 单一同位素质量: 279.09833206
• SMILES: C(c1ccc(/C=C/c2nnc(NC)cc2)cc1)(F)(F)F
• Canonical SMILES: CNc1ccc(nn1)/C=C/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N3/c1-18-13-9-8-12(19-20-13)7-4-10-2-5-11(6-3-10)14(15,16)17/h2-9H,1H3,(H,18,20)/b7-4+
• InChIKey: JSXCPQNMRVGCNG-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridazin-3-amine
• IUPAC传统名: N-methyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridazin-3-amine
• 别名: N-methyl-6-{(E)-2-[4-(trifluoromethyl)phenyl]vinyl}pyridazin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2802098
• LogD (pH = 7.4): 3.2942083
• Log P: 3.2943897
• 摩尔折射率: 75.2531 cm^3
• 极化性: 25.7341 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.04
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 4