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

• ChemBase编号: 629361
• 分子式: C18H18F2N4O
• 平均质量: 344.3585264
• 单一同位素质量: 344.14486766
• SMILES: n1n(cc(c1)CNCc1c(Oc2cc(c(cc2)F)F)nccc1)CC
• Canonical SMILES: CCn1ncc(c1)CNCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H18F2N4O/c1-2-24-12-13(10-23-24)9-21-11-14-4-3-7-22-18(14)25-15-5-6-16(19)17(20)8-15/h3-8,10,12,21H,2,9,11H2,1H3
• InChIKey: VOZVVDAWLFVERW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9318328
• LogD (pH = 7.4): 2.6452491
• Log P: 3.203212
• 摩尔折射率: 102.4008 cm^3
• 极化性: 34.319984 Å^3
• 极化表面积: 51.97 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: 2.13
• LOG S: -4.66
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6