6-(1-methyl-1H-imidazol-2-yl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}pyridazin-3-amine

• ChemBase编号: 508476
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: n1(ncc(c1)CNc1nnc(c2n(ccn2)C)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)CNc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C19H19N7/c1-14-5-3-4-6-17(14)26-13-15(12-22-26)11-21-18-8-7-16(23-24-18)19-20-9-10-25(19)2/h3-10,12-13H,11H2,1-2H3,(H,21,24)
• InChIKey: VVRWQEVDLSOBIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.993793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6804042
• LogD (pH = 7.4): 2.6825514
• Log P: 2.6825788
• 摩尔折射率: 114.8683 cm^3
• 极化性: 38.814655 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.64
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5