methyl[(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)methyl][(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 759993
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(c(n(nc1c1ccccc1)c1ccccc1)C)CN(Cc1n(cnn1)C)C
• Canonical SMILES: CN(Cc1nncn1C)Cc1c(nn(c1C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N6/c1-17-20(14-26(2)15-21-24-23-16-27(21)3)22(18-10-6-4-7-11-18)25-28(17)19-12-8-5-9-13-19/h4-13,16H,14-15H2,1-3H3
• InChIKey: XQYFGHWJUZTHQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)methyl][(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: methyl[(4-methyl-1,2,4-triazol-3-yl)methyl][(5-methyl-1,3-diphenylpyrazol-4-yl)methyl]amine
• 别名: N-methyl-1-(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2486103
• LogD (pH = 7.4): 3.1364734
• Log P: 3.175492
• 摩尔折射率: 114.8836 cm^3
• 极化性: 44.52501 Å^3
• 极化表面积: 51.77 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: 0
• Log P: 2.44
• LOG S: -2.99
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6