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

• ChemBase编号: 632913
• 分子式: C18H17F2N5O2
• 平均质量: 373.3566864
• 单一同位素质量: 373.13503125
• SMILES: c1(c(Oc2c(CNC(=O)CCn3ncnc3)cccn2)ccc(c1F)C)F
• Canonical SMILES: Cc1ccc(c(c1F)F)Oc1ncccc1CNC(=O)CCn1cncn1
• InChI: InChI=1S/C18H17F2N5O2/c1-12-4-5-14(17(20)16(12)19)27-18-13(3-2-7-22-18)9-23-15(26)6-8-25-11-21-10-24-25/h2-5,7,10-11H,6,8-9H2,1H3,(H,23,26)
• InChIKey: ADASUHAICRODSM-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-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.510824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2463894
• LogD (pH = 7.4): 2.2466824
• Log P: 2.2466865
• 摩尔折射率: 106.1224 cm^3
• 极化性: 35.079315 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.44
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7