N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 662490
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H19FN4O2/c1-13(2)24-12-15(11-23-24)18(25)22-10-14-6-5-9-21-19(14)26-17-8-4-3-7-16(17)20/h3-9,11-13H,10H2,1-2H3,(H,22,25)
• InChIKey: WSOPNLQJKYIVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-isopropylpyrazole-4-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.251747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9929857
• LogD (pH = 7.4): 2.993051
• Log P: 2.9930525
• 摩尔折射率: 107.3303 cm^3
• 极化性: 35.971985 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.82
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6