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

• ChemBase编号: 668037
• 分子式: C19H20F2N4O
• 平均质量: 358.3851064
• 单一同位素质量: 358.16051772
• SMILES: c1(c(CNC(CCn2nccc2)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CC(CCn1cccn1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H20F2N4O/c1-14(7-11-25-10-3-9-24-25)23-13-15-4-2-8-22-19(15)26-16-5-6-17(20)18(21)12-16/h2-6,8-10,12,14,23H,7,11,13H2,1H3
• InChIKey: FDURLRVCYXDBGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3263182
• LogD (pH = 7.4): 1.7357908
• Log P: 3.4001865
• 摩尔折射率: 106.4128 cm^3
• 极化性: 36.1563 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.27
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8