{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 605309
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)CN(C(c1ncncc1)C)C
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CN(C(c1ccncn1)C)C)C
• InChI: InChI=1S/C19H22FN5/c1-13-18(11-24(4)15(3)19-9-10-21-12-22-19)14(2)25(23-13)17-7-5-16(20)6-8-17/h5-10,12,15H,11H2,1-4H3
• InChIKey: GUOLDCNIIDDYHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8768864
• LogD (pH = 7.4): 2.8727841
• Log P: 2.9252934
• 摩尔折射率: 98.1686 cm^3
• 极化性: 37.267845 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.81
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5