1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 744272
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(cn(nc1)CC)CN1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C18H26N4/c1-3-22-15-17(13-19-22)14-20-9-6-10-21(12-11-20)18-8-5-4-7-16(18)2/h4-5,7-8,13,15H,3,6,9-12,14H2,1-2H3
• InChIKey: LMKNCYQYBINTEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29375014
• LogD (pH = 7.4): 2.0657845
• Log P: 3.0109315
• 摩尔折射率: 104.7079 cm^3
• 极化性: 35.09932 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: 2
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.52
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4