4-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1H-pyrrol-1-yl)benzonitrile

• ChemBase编号: 679632
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: n1(c(CN2Cc3n(cnc3)CCC2)ccc1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)n1cccc1CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C19H19N5/c20-11-16-4-6-17(7-5-16)24-10-1-3-18(24)13-22-8-2-9-23-15-21-12-19(23)14-22/h1,3-7,10,12,15H,2,8-9,13-14H2
• InChIKey: RRRMVLRHDCIOQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1H-pyrrol-1-yl)benzonitrile
• IUPAC传统名: 4-(2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}pyrrol-1-yl)benzonitrile
• 别名: 4-[2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)-1H-pyrrol-1-yl]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28334084
• LogD (pH = 7.4): 2.05262
• Log P: 2.2903736
• 摩尔折射率: 105.1902 cm^3
• 极化性: 36.4857 Å^3
• 极化表面积: 49.78 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: 1.46
• LOG S: -2.02
• 极化表面积: 49.78 Å^2
• 可自由旋转的化学键: 3