N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyridazine-3-carboxamide

• ChemBase编号: 768028
• 分子式: C17H12F2N4O2
• 平均质量: 342.2995864
• 单一同位素质量: 342.09283208
• SMILES: c1(c(CNC(=O)c2nnccc2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1cccnn1
• InChI: InChI=1S/C17H12F2N4O2/c18-12-5-6-15(13(19)9-12)25-17-11(3-1-7-20-17)10-21-16(24)14-4-2-8-22-23-14/h1-9H,10H2,(H,21,24)
• InChIKey: ORFFPIZPTLNBGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyridazine-3-carboxamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyridazine-3-carboxamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.430538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1228628
• LogD (pH = 7.4): 2.1229184
• Log P: 2.1229193
• 摩尔折射率: 86.8103 cm^3
• 极化性: 31.705477 Å^3
• 极化表面积: 77.0 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: 1
• Log P: 1.41
• LOG S: -2.9
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5