N-methyl-6-phenyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyridazin-3-amine

• ChemBase编号: 461500
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: n1c(cc(o1)CN(c1nnc(cc1)c1ccccc1)C)c1cnccc1
• Canonical SMILES: CN(c1ccc(nn1)c1ccccc1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H17N5O/c1-25(14-17-12-19(24-26-17)16-8-5-11-21-13-16)20-10-9-18(22-23-20)15-6-3-2-4-7-15/h2-13H,14H2,1H3
• InChIKey: YCJVLRVCGSLWRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-phenyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyridazin-3-amine
• IUPAC传统名: N-methyl-6-phenyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyridazin-3-amine
• 别名: N-methyl-6-phenyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-3-pyridazinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3144832
• LogD (pH = 7.4): 3.33553
• Log P: 3.3358035
• 摩尔折射率: 101.8101 cm^3
• 极化性: 39.99305 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.63
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5