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

• ChemBase编号: 503375
• 分子式: C17H17F2N5O
• 平均质量: 345.3465864
• 单一同位素质量: 345.14011663
• SMILES: n1cnn(c1)CC(NCc1c(Oc2cc(c(cc2)F)F)nccc1)C
• Canonical SMILES: CC(Cn1cncn1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H17F2N5O/c1-12(9-24-11-20-10-23-24)22-8-13-3-2-6-21-17(13)25-14-4-5-15(18)16(19)7-14/h2-7,10-12,22H,8-9H2,1H3
• InChIKey: KIBQNRJLZIJEDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.002592629
• LogD (pH = 7.4): 1.7168283
• Log P: 2.653707
• 摩尔折射率: 100.7215 cm^3
• 极化性: 33.481693 Å^3
• 极化表面积: 64.86 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.15
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7