4-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 793672
• 分子式: C20H25FN4
• 平均质量: 340.4377032
• 单一同位素质量: 340.20632504
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4/c1-16-18(12-20(13-22)23(16)2)15-25-9-3-8-24(10-11-25)14-17-4-6-19(21)7-5-17/h4-7,12H,3,8-11,14-15H2,1-2H3
• InChIKey: HHTJAWAKYPVAFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]methyl}-1,5-dimethyl-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): -0.18035872
• LogD (pH = 7.4): 1.5541373
• Log P: 2.9681158
• 摩尔折射率: 100.7495 cm^3
• 极化性: 37.846504 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: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.83
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 4