N-cyclopropyl-6-(4-methoxy-2-methylphenyl)pyridazin-3-amine

• ChemBase编号: 616572
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: n1nc(NC2CC2)ccc1c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)c1ccc(nn1)NC1CC1
• InChI: InChI=1S/C15H17N3O/c1-10-9-12(19-2)5-6-13(10)14-7-8-15(18-17-14)16-11-3-4-11/h5-9,11H,3-4H2,1-2H3,(H,16,18)
• InChIKey: OXTKPTIHKRDTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-(4-methoxy-2-methylphenyl)pyridazin-3-amine
• IUPAC传统名: N-cyclopropyl-6-(4-methoxy-2-methylphenyl)pyridazin-3-amine
• 别名: N-cyclopropyl-6-(4-methoxy-2-methylphenyl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.724604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6887913
• LogD (pH = 7.4): 2.6973195
• Log P: 2.6974294
• 摩尔折射率: 77.7515 cm^3
• 极化性: 29.725311 Å^3
• 极化表面积: 47.04 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.57
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 4