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

• ChemBase编号: 790930
• 分子式: C17H15F2N5O2
• 平均质量: 359.3301064
• 单一同位素质量: 359.11938119
• SMILES: n1(C(C(=O)NCc2c(Oc3cc(c(cc3)F)F)nccc2)C)ncnc1
• Canonical SMILES: O=C(C(n1cncn1)C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H15F2N5O2/c1-11(24-10-20-9-23-24)16(25)22-8-12-3-2-6-21-17(12)26-13-4-5-14(18)15(19)7-13/h2-7,9-11H,8H2,1H3,(H,22,25)
• InChIKey: GJWPYJVUFFVEBN-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)propanamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(1,2,4-triazol-1-yl)propanamide
• 别名: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-2-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.17605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.06476
• LogD (pH = 7.4): 2.0650067
• Log P: 2.0650165
• 摩尔折射率: 100.8757 cm^3
• 极化性: 33.3276 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: 1.86
• LOG S: -3.89
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6