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

• ChemBase编号: 659398
• 分子式: C20H25FN4
• 平均质量: 340.4377032
• 单一同位素质量: 340.20632504
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4/c1-2-25-16-18(12-20(25)13-22)15-24-9-3-8-23(10-11-24)14-17-4-6-19(21)7-5-17/h4-7,12,16H,2-3,8-11,14-15H2,1H3
• InChIKey: AYBUZNVXRHDYKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[4-(4-fluorobenzyl)-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): 0.11024002
• LogD (pH = 7.4): 1.878566
• Log P: 3.1253624
• 摩尔折射率: 100.3484 cm^3
• 极化性: 37.92455 Å^3
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.89
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 5