1-ethyl-4-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 524433
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: CCn1cc(cc1C#N)CN1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H26N4/c1-3-23-16-18(13-19(23)14-21)15-22-9-6-10-24(12-11-22)20-8-5-4-7-17(20)2/h4-5,7-8,13,16H,3,6,9-12,15H2,1-2H3
• InChIKey: HLGMUGJFYKAIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.86210775
• LogD (pH = 7.4): 2.62624
• Log P: 3.662729
• 摩尔折射率: 101.0591 cm^3
• 极化性: 37.83805 Å^3
• 极化表面积: 35.2 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: 3.12
• LOG S: -3.47
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 4