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

• ChemBase编号: 538986
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C19H18F2N4O2/c1-12(2)25-11-14(10-24-25)18(26)23-9-13-4-3-7-22-19(13)27-17-6-5-15(20)8-16(17)21/h3-8,10-12H,9H2,1-2H3,(H,23,26)
• InChIKey: AYKYTVBBNMTTQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.251796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1356874
• LogD (pH = 7.4): 3.1357532
• Log P: 3.1357546
• 摩尔折射率: 107.5467 cm^3
• 极化性: 35.706734 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: 2.7
• LOG S: -4.22
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6