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

• ChemBase编号: 515354
• 分子式: C24H25N5
• 平均质量: 383.4888
• 单一同位素质量: 383.21099583
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)c1ccccc1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C24H25N5/c1-29(16-22-13-23(27-26-22)19-9-10-19)15-21-14-25-28-24(21)20-11-7-18(8-12-20)17-5-3-2-4-6-17/h2-8,11-14,19H,9-10,15-16H2,1H3,(H,25,28)(H,26,27)
• InChIKey: NXBSZFVIWGGJMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl){[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl){[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• 别名: 1-[3-(4-biphenylyl)-1H-pyrazol-4-yl]-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 13.927844
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1021376
• LogD (pH = 7.4): 4.4806995
• Log P: 4.6325874
• 摩尔折射率: 118.3094 cm^3
• 极化性: 47.33631 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 4.34
• LOG S: -5.25
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 7