methyl[(1-methylpyrrolidin-2-yl)methyl]{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 777141
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(CC1N(CCC1)C)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)c1ccccc1)CC1CCCN1C
• InChI: InChI=1S/C23H28N4/c1-26(17-22-9-6-14-27(22)2)16-21-15-24-25-23(21)20-12-10-19(11-13-20)18-7-4-3-5-8-18/h3-5,7-8,10-13,15,22H,6,9,14,16-17H2,1-2H3,(H,24,25)
• InChIKey: XYSKAJYWBRUIPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methylpyrrolidin-2-yl)methyl]{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: methyl[(1-methylpyrrolidin-2-yl)methyl]{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• 别名: 1-[3-(4-biphenylyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-2-pyrrolidinyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.47357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58015436
• LogD (pH = 7.4): 2.0855181
• Log P: 4.3833365
• 摩尔折射率: 113.4188 cm^3
• 极化性: 46.2994 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.36
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6