N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 385082
• 分子式: C20H20F2N4O2
• 平均质量: 386.3952064
• 单一同位素质量: 386.15543234
• SMILES: c1(c(Oc2c(CNC(=O)CCn3nc(cc3)C)cccn2)ccc(c1F)C)F
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccc(c(c1F)F)C)CCn1ccc(n1)C
• InChI: InChI=1S/C20H20F2N4O2/c1-13-5-6-16(19(22)18(13)21)28-20-15(4-3-9-23-20)12-24-17(27)8-11-26-10-7-14(2)25-26/h3-7,9-10H,8,11-12H2,1-2H3,(H,24,27)
• InChIKey: SXJILICKVBKEET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.731363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0634472
• LogD (pH = 7.4): 3.0645618
• Log P: 3.0645761
• 摩尔折射率: 111.5398 cm^3
• 极化性: 37.660656 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -5.77
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7