2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 571931
• 分子式: C18H17F2N5O2
• 平均质量: 373.3566864
• 单一同位素质量: 373.13503125
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C18H17F2N5O2/c1-11-7-16(21)25(24-11)10-17(26)23-9-12-3-2-6-22-18(12)27-15-5-4-13(19)8-14(15)20/h2-8H,9-10,21H2,1H3,(H,23,26)
• InChIKey: VWQNUZHNMXOLPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.261411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5516013
• LogD (pH = 7.4): 1.5742106
• Log P: 1.5745071
• 摩尔折射率: 105.7529 cm^3
• 极化性: 35.240917 Å^3
• 极化表面积: 95.06 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: 2
• Log P: 1.29
• LOG S: -3.02
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6