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

• ChemBase编号: 561059
• 分子式: C17H15F2N5O2
• 平均质量: 359.3301064
• 单一同位素质量: 359.11938119
• SMILES: n1cnn(c1)CCC(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(CCn1cncn1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H15F2N5O2/c18-14-4-3-13(8-15(14)19)26-17-12(2-1-6-21-17)9-22-16(25)5-7-24-11-20-10-23-24/h1-4,6,8,10-11H,5,7,9H2,(H,22,25)
• InChIKey: MMQXXFUSGGPTAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.385479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.732957
• LogD (pH = 7.4): 1.7332608
• Log P: 1.733265
• 摩尔折射率: 101.0812 cm^3
• 极化性: 33.32805 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: 1.72
• LOG S: -4.08
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7