N-(3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)pentanamide

• ChemBase编号: 445638
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)c2cc(NC(=O)CCCC)ccc2)Cc2n(cnc2)CCC1
• Canonical SMILES: CCCCC(=O)Nc1cccc(c1)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C19H24N4O2/c1-2-3-8-18(24)21-16-7-4-6-15(11-16)19(25)22-9-5-10-23-14-20-12-17(23)13-22/h4,6-7,11-12,14H,2-3,5,8-10,13H2,1H3,(H,21,24)
• InChIKey: CYMVIQXIUHNVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)pentanamide
• IUPAC传统名: N-(3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)pentanamide
• 别名: N-[3-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)phenyl]pentanamide

理论计算性质

JChem

• Acid pKa: 13.826641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2616394
• LogD (pH = 7.4): 1.7042689
• Log P: 1.7367369
• 摩尔折射率: 98.8597 cm^3
• 极化性: 36.610706 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 0.79
• LOG S: -2.36
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5