5-fluoro-2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-3-methyl-1H-indole

• ChemBase编号: 598204
• 分子式: C17H19FN4
• 平均质量: 298.3579632
• 单一同位素质量: 298.15937485
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1Cc2n(cnc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H19FN4/c1-12-15-7-13(18)3-4-16(15)20-17(12)10-21-5-2-6-22-11-19-8-14(22)9-21/h3-4,7-8,11,20H,2,5-6,9-10H2,1H3
• InChIKey: GPFQODWCLSHRIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-3-methyl-1H-indole
• IUPAC传统名: 5-fluoro-2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-3-methyl-1H-indole
• 别名: 8-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 16.810564
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.21457419
• LogD (pH = 7.4): 1.9876258
• Log P: 2.2276442
• 摩尔折射率: 86.0603 cm^3
• 极化性: 33.271515 Å^3
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.81
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 2