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

• ChemBase编号: 733687
• 分子式: C16H13F2N5O2
• 平均质量: 345.3035264
• 单一同位素质量: 345.10373112
• SMILES: n1cnn(CC(=O)NCc2c(Oc3cc(c(cc3)F)F)nccc2)c1
• Canonical SMILES: O=C(Cn1cncn1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H13F2N5O2/c17-13-4-3-12(6-14(13)18)25-16-11(2-1-5-20-16)7-21-15(24)8-23-10-19-9-22-23/h1-6,9-10H,7-8H2,(H,21,24)
• InChIKey: KSTHYMTWLATIIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.964084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4959826
• LogD (pH = 7.4): 1.4962478
• Log P: 1.4962523
• 摩尔折射率: 96.3818 cm^3
• 极化性: 31.508032 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.99
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6