methyl({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 488077
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(C(c1ncncc1)C)C
• Canonical SMILES: CC(N(Cc1c[nH]nc1c1ccc(cc1)c1ccccc1)C)c1ccncn1
• InChI: InChI=1S/C23H23N5/c1-17(22-12-13-24-16-25-22)28(2)15-21-14-26-27-23(21)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-14,16-17H,15H2,1-2H3,(H,26,27)
• InChIKey: QQVUMPNOQFTHRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: methyl({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.473353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7833197
• LogD (pH = 7.4): 4.1868653
• Log P: 4.3503265
• 摩尔折射率: 113.4371 cm^3
• 极化性: 45.88125 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.71
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6