4-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 489158
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c12n(cnc2)CCCN(C1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCCn2c(C1)cnc2)(O)C
• InChI: InChI=1S/C19H27N3O/c1-19(2,23)9-8-16-4-6-17(7-5-16)13-21-10-3-11-22-15-20-12-18(22)14-21/h4-7,12,15,23H,3,8-11,13-14H2,1-2H3
• InChIKey: RABUOVQOZJFWOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-[4-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)phenyl]-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2827594
• LogD (pH = 7.4): 1.6990837
• Log P: 2.2157896
• 摩尔折射率: 95.0676 cm^3
• 极化性: 36.414753 Å^3
• 极化表面积: 41.29 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: 1.52
• LOG S: -1.78
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5