1-methyl-4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane

• ChemBase编号: 698626
• 分子式: C24H30N4
• 平均质量: 374.5218
• 单一同位素质量: 374.24704698
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H30N4/c1-19-8-10-23(11-9-19)28-18-22(17-27-13-5-12-26(3)14-15-27)24(25-28)21-7-4-6-20(2)16-21/h4,6-11,16,18H,5,12-15,17H2,1-3H3
• InChIKey: PAGFQJJEUANDEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-methyl-4-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}-1,4-diazepane
• 别名: 1-methyl-4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4467533
• LogD (pH = 7.4): 2.9908648
• Log P: 4.9674587
• 摩尔折射率: 118.7245 cm^3
• 极化性: 47.259533 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.4
• LOG S: -4.68
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4