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

• ChemBase编号: 641017
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(c2nnc(N(Cc3cc(n[nH]3)c3ccccc3)C)cc2)n(ccn1)C
• Canonical SMILES: CN(c1ccc(nn1)c1nccn1C)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C19H19N7/c1-25-11-10-20-19(25)16-8-9-18(24-22-16)26(2)13-15-12-17(23-21-15)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,21,23)
• InChIKey: IRRJZQPHIADJBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.9758654
• 摩尔折射率: 114.0293 cm^3
• 极化性: 39.58578 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.115743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9737937
• LogD (pH = 7.4): 2.9758391

Provided by Chembridge

• Log P: 2.72
• LOG S: -4.04
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1