6-(1-methyl-1H-imidazol-2-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyridazin-3-amine

• ChemBase编号: 407359
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: n1(ncc(c1)CCNc1nnc(c2n(ccn2)C)cc1)c1ccccc1
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H19N7/c1-25-12-11-21-19(25)17-7-8-18(24-23-17)20-10-9-15-13-22-26(14-15)16-5-3-2-4-6-16/h2-8,11-14H,9-10H2,1H3,(H,20,24)
• InChIKey: NRTRJPYKBQUOCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.604246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.455558
• LogD (pH = 7.4): 2.4577901
• Log P: 2.4578185
• 摩尔折射率: 114.5821 cm^3
• 极化性: 38.81805 Å^3
• 极化表面积: 73.45 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: 2.35
• LOG S: -3.73
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6