6-(1-methyl-1H-imidazol-2-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyridazin-3-amine

• ChemBase编号: 382145
• 分子式: C17H17N9
• 平均质量: 347.37718
• 单一同位素质量: 347.16069159
• SMILES: n1c(n[nH]c1CCNc1nnc(c2n(ccn2)C)cc1)c1cnccc1
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H17N9/c1-26-10-9-20-17(26)13-4-5-14(23-22-13)19-8-6-15-21-16(25-24-15)12-3-2-7-18-11-12/h2-5,7,9-11H,6,8H2,1H3,(H,19,23)(H,21,24,25)
• InChIKey: FCSQLIIYDMRNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-methyl-1H-imidazol-2-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyridazin-3-amine
• IUPAC传统名: 6-(1-methylimidazol-2-yl)-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}pyridazin-3-amine
• 别名: 6-(1-methyl-1H-imidazol-2-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 9.497391
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1646723
• LogD (pH = 7.4): 1.1703911
• Log P: 1.1738664
• 摩尔折射率: 121.6075 cm^3
• 极化性: 37.039124 Å^3
• 极化表面积: 110.09 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: 6
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.4
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 6