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

• ChemBase编号: 660007
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(c2nnc(NC(Cn3cncc3)c3ccccc3)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C19H19N7/c1-25-11-10-21-19(25)16-7-8-18(24-23-16)22-17(13-26-12-9-20-14-26)15-5-3-2-4-6-15/h2-12,14,17H,13H2,1H3,(H,22,24)
• InChIKey: NTOBKCCDOCPIMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.583049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5168012
• LogD (pH = 7.4): 1.9832593
• Log P: 2.0500329
• 摩尔折射率: 113.0761 cm^3
• 极化性: 38.136765 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: 1.28
• LOG S: -2.81
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6