4-(4-chlorophenyl)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}butan-1-one

• ChemBase编号: 631228
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: c12n(cnc2)CCCN(C1)C(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H20ClN3O/c18-15-7-5-14(6-8-15)3-1-4-17(22)20-9-2-10-21-13-19-11-16(21)12-20/h5-8,11,13H,1-4,9-10,12H2
• InChIKey: UFRGQOKHWVAGSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}butan-1-one
• 别名: 8-[4-(4-chlorophenyl)butanoyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9075818
• LogD (pH = 7.4): 2.3502257
• Log P: 2.3827007
• 摩尔折射率: 88.226 cm^3
• 极化性: 33.809395 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.64
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4