N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyridazine-3-carboxamide

• ChemBase编号: 567577
• 分子式: C16H14N4OS
• 平均质量: 310.37356
• 单一同位素质量: 310.08883209
• SMILES: n1c(scc1CN(C(=O)c1nnccc1)C)c1ccccc1
• Canonical SMILES: O=C(c1cccnn1)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H14N4OS/c1-20(16(21)14-8-5-9-17-19-14)10-13-11-22-15(18-13)12-6-3-2-4-7-12/h2-9,11H,10H2,1H3
• InChIKey: PNTADQSCXQZRGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyridazine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyridazine-3-carboxamide
• 别名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.949045
• LogD (pH = 7.4): 1.9491528
• Log P: 1.9491543
• 摩尔折射率: 96.6646 cm^3
• 极化性: 32.71129 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.47
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4