3-[({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]pyridin-2-amine

• ChemBase编号: 682804
• 分子式: C17H18FN5
• 平均质量: 311.3567232
• 单一同位素质量: 311.15462382
• SMILES: n1(ncc(c1)CN(Cc1c(nccc1)N)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1cccnc1N)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN5/c1-22(12-14-3-2-8-20-17(14)19)10-13-9-21-23(11-13)16-6-4-15(18)5-7-16/h2-9,11H,10,12H2,1H3,(H2,19,20)
• InChIKey: DUEVIQYMOCLKBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]pyridin-2-amine
• IUPAC传统名: 3-[({[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amino)methyl]pyridin-2-amine
• 别名: 3-{[{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80009526
• LogD (pH = 7.4): 2.2509742
• Log P: 2.4154954
• 摩尔折射率: 90.6484 cm^3
• 极化性: 33.9325 Å^3
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.34
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 5