5-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}pyridine-2-carbonitrile

• ChemBase编号: 482222
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: N1(C(=O)c2cnc(C#N)cc2)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN4O/c1-16(2)21-15-27(22(28)18-6-9-20(12-24)25-13-18)11-3-10-26(21)14-17-4-7-19(23)8-5-17/h4-9,13,16,21H,3,10-11,14-15H2,1-2H3
• InChIKey: CSWFQFVMIQYPRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.35
• 极化表面积: 60.23 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9353759
• LogD (pH = 7.4): 2.6959682
• Log P: 3.373837
• 摩尔折射率: 107.2814 cm^3
• 极化性: 40.71902 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4