[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)amine

• ChemBase编号: 405531
• 分子式: C25H23N5
• 平均质量: 393.48362
• 单一同位素质量: 393.19534576
• SMILES: n1(c(c(cn1)C(NCc1ccc(C#Cc2cncnc2)cc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1ccc(cc1)C#Cc1cncnc1
• InChI: InChI=1S/C25H23N5/c1-19(25-17-29-30(20(25)2)24-6-4-3-5-7-24)28-16-22-11-8-21(9-12-22)10-13-23-14-26-18-27-15-23/h3-9,11-12,14-15,17-19,28H,16H2,1-2H3
• InChIKey: RJDRFMZOUJICET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)amine
• IUPAC传统名: [1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)amine
• 别名: 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-N-[4-(5-pyrimidinylethynyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3038099
• LogD (pH = 7.4): 2.9532404
• Log P: 4.1555815
• 摩尔折射率: 116.3497 cm^3
• 极化性: 46.236755 Å^3
• 极化表面积: 55.63 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: 2.63
• LOG S: -6.13
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7