methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})(pyrazin-2-ylmethyl)amine

• ChemBase编号: 412441
• 分子式: C24H25N5
• 平均质量: 383.4888
• 单一同位素质量: 383.21099583
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(Cc1nccnc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)Cc1cnccn1
• InChI: InChI=1S/C24H25N5/c1-18-7-9-23(10-8-18)29-16-21(15-28(3)17-22-14-25-11-12-26-22)24(27-29)20-6-4-5-19(2)13-20/h4-14,16H,15,17H2,1-3H3
• InChIKey: GHTTYIHTDVBTLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})(pyrazin-2-ylmethyl)amine
• IUPAC传统名: methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})(pyrazin-2-ylmethyl)amine
• 别名: N-methyl-1-[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]-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): 3.2918293
• LogD (pH = 7.4): 4.3659644
• Log P: 4.4309797
• 摩尔折射率: 117.5856 cm^3
• 极化性: 46.84661 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: -5.01
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6