{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 620387
• 分子式: C24H25N5
• 平均质量: 383.4888
• 单一同位素质量: 383.21099583
• SMILES: n1(nc(c(c1)CN(Cc1nccnc1)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C)Cc1cnccn1
• InChI: InChI=1S/C24H25N5/c1-18-9-10-19(2)23(13-18)29-16-21(24(27-29)20-7-5-4-6-8-20)15-28(3)17-22-14-25-11-12-26-22/h4-14,16H,15,17H2,1-3H3
• InChIKey: GFCGYKUHOICNAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-methyl-N-(2-pyrazinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2920134
• LogD (pH = 7.4): 4.365992
• Log P: 4.4309797
• 摩尔折射率: 117.5856 cm^3
• 极化性: 46.847767 Å^3
• 极化表面积: 46.84 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: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.72
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6