6-(1-methyl-1H-imidazol-2-yl)-N-(2-phenoxyethyl)pyridazin-3-amine

• ChemBase编号: 663944
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(c2nnc(NCCOc3ccccc3)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NCCOc1ccccc1
• InChI: InChI=1S/C16H17N5O/c1-21-11-9-18-16(21)14-7-8-15(20-19-14)17-10-12-22-13-5-3-2-4-6-13/h2-9,11H,10,12H2,1H3,(H,17,20)
• InChIKey: NWFJOZKWPNUTPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-methyl-1H-imidazol-2-yl)-N-(2-phenoxyethyl)pyridazin-3-amine
• IUPAC传统名: 6-(1-methylimidazol-2-yl)-N-(2-phenoxyethyl)pyridazin-3-amine
• 别名: 6-(1-methyl-1H-imidazol-2-yl)-N-(2-phenoxyethyl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.309639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0007339
• LogD (pH = 7.4): 2.0028877
• Log P: 2.0029154
• 摩尔折射率: 97.405 cm^3
• 极化性: 32.48737 Å^3
• 极化表面积: 64.86 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: 2.08
• LOG S: -3.13
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6