N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 554827
• 分子式: C17H14F2N4O2
• 平均质量: 344.3154664
• 单一同位素质量: 344.10848215
• SMILES: c1(n(ncc1)C)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(c1ccnn1C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H14F2N4O2/c1-23-15(6-8-22-23)16(24)21-10-11-3-2-7-20-17(11)25-12-4-5-13(18)14(19)9-12/h2-9H,10H2,1H3,(H,21,24)
• InChIKey: OOWUUJIMMQBEKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-methylpyrazole-3-carboxamide
• 别名: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.28277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2822924
• LogD (pH = 7.4): 2.2823715
• Log P: 2.2823727
• 摩尔折射率: 98.2568 cm^3
• 极化性: 32.058544 Å^3
• 极化表面积: 69.04 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: 2.33
• LOG S: -5.38
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5