{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 844836
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n1(ncc(c1)CN(C(c1ncncc1)C)C)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1ncc(c1)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C21H27N5/c1-4-5-6-18-7-9-20(10-8-18)26-15-19(13-24-26)14-25(3)17(2)21-11-12-22-16-23-21/h7-13,15-17H,4-6,14H2,1-3H3
• InChIKey: GMSZETFDODLFNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[1-(4-butylphenyl)pyrazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[1-(4-butylphenyl)-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): 3.3977766
• LogD (pH = 7.4): 4.262225
• Log P: 4.2987876
• 摩尔折射率: 107.0552 cm^3
• 极化性: 41.421993 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 3.74
• LOG S: -3.93
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8