N-[2-(2-fluorophenyl)ethyl]-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide

• ChemBase编号: 679269
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: c12n(cnc2)CCCN(C(=O)NCCc2c(F)cccc2)C1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)NCCc1ccccc1F
• InChI: InChI=1S/C16H19FN4O/c17-15-5-2-1-4-13(15)6-7-19-16(22)20-8-3-9-21-12-18-10-14(21)11-20/h1-2,4-5,10,12H,3,6-9,11H2,(H,19,22)
• InChIKey: KJQDLQKKXMXLTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• 别名: N-[2-(2-fluorophenyl)ethyl]-6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepine-8(9H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.428144
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6261146
• LogD (pH = 7.4): 1.0687002
• Log P: 1.1011456
• 摩尔折射率: 82.6547 cm^3
• 极化性: 30.922026 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.76
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3