5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 477646
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCCN(CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C19H21FN4O/c1-22-13-15(12-21)11-18(22)19(25)24-8-4-7-23(9-10-24)14-16-5-2-3-6-17(16)20/h2-3,5-6,11,13H,4,7-10,14H2,1H3
• InChIKey: PKIBRVQLIVLFBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1-methylpyrrole-3-carbonitrile
• 别名: 5-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6138611
• LogD (pH = 7.4): 1.9790473
• Log P: 2.1251502
• 摩尔折射率: 95.9289 cm^3
• 极化性: 35.571594 Å^3
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.37
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 3