{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine

• ChemBase编号: 830350
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: CC(N(Cc1nccn1C)Cc1c[nH]nc1c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H27N5/c1-14(2)25(13-19-21-8-9-24(19)5)12-18-11-22-23-20(18)17-7-6-15(3)16(4)10-17/h6-11,14H,12-13H2,1-5H3,(H,22,23)
• InChIKey: JWCMYUXFLZRZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(isopropyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-propanamine

理论计算性质

JChem

• Acid pKa: 14.508012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2692811
• LogD (pH = 7.4): 3.704568
• Log P: 3.9549737
• 摩尔折射率: 104.0932 cm^3
• 极化性: 40.561867 Å^3
• 极化表面积: 49.74 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: 3.27
• LOG S: -3.83
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5