{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 378077
• 分子式: C18H18F2N4O
• 平均质量: 344.3585264
• 单一同位素质量: 344.14486766
• SMILES: n1n(c(c(c1)CNCc1c(Oc2cc(c(cc2)F)F)nccc1)C)C
• Canonical SMILES: Fc1ccc(cc1F)Oc1ncccc1CNCc1cnn(c1C)C
• InChI: InChI=1S/C18H18F2N4O/c1-12-14(11-23-24(12)2)10-21-9-13-4-3-7-22-18(13)25-15-5-6-16(19)17(20)8-15/h3-8,11,21H,9-10H2,1-2H3
• InChIKey: KUVLKZUHVZPRSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}[(1,5-dimethylpyrazol-4-yl)methyl]amine
• 别名: 1-[2-(3,4-difluorophenoxy)-3-pyridinyl]-N-[(1,5-dimethyl-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): 0.7081744
• LogD (pH = 7.4): 2.4323015
• Log P: 3.0459652
• 摩尔折射率: 102.8019 cm^3
• 极化性: 34.244423 Å^3
• 极化表面积: 51.97 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.82
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6