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

• ChemBase编号: 718010
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: c1(c(Oc2c(CNC(=O)CCc3c[nH]nc3)cccn2)ccc(c1F)C)F
• Canonical SMILES: O=C(CCc1c[nH]nc1)NCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C19H18F2N4O2/c1-12-4-6-15(18(21)17(12)20)27-19-14(3-2-8-22-19)11-23-16(26)7-5-13-9-24-25-10-13/h2-4,6,8-10H,5,7,11H2,1H3,(H,23,26)(H,24,25)
• InChIKey: MRGOIQFXQBKBCO-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-(1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-3-(1H-pyrazol-4-yl)propanamide
• 别名: N-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}-3-(1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.575497
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.176654
• LogD (pH = 7.4): 3.1768482
• Log P: 3.1768508
• 摩尔折射率: 96.8569 cm^3
• 极化性: 35.908165 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -4.91
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7