N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 862539
• 分子式: C14H17N7
• 平均质量: 283.33168
• 单一同位素质量: 283.15454358
• SMILES: c1(c([nH]nc1C)C)CNc1nnc(c2n(ccn2)C)cc1
• Canonical SMILES: Cc1[nH]nc(c1CNc1ccc(nn1)c1nccn1C)C
• InChI: InChI=1S/C14H17N7/c1-9-11(10(2)18-17-9)8-16-13-5-4-12(19-20-13)14-15-6-7-21(14)3/h4-7H,8H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: XQTKDZQFAYOWNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.040453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7134822
• LogD (pH = 7.4): 0.71839154
• Log P: 0.7184543
• 摩尔折射率: 94.894 cm^3
• 极化性: 30.300655 Å^3
• 极化表面积: 84.31 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: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.04
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4