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

• ChemBase编号: 451553
• 分子式: C16H17FN4
• 平均质量: 284.3313832
• 单一同位素质量: 284.14372478
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1Cc2n(cnc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C16H17FN4/c1-11-14-6-12(17)2-3-15(14)19-16(11)9-20-4-5-21-10-18-7-13(21)8-20/h2-3,6-7,10,19H,4-5,8-9H2,1H3
• InChIKey: BPKOPZFJVZMHID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.810541
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.54439354
• LogD (pH = 7.4): 2.0416148
• Log P: 2.1676843
• 摩尔折射率: 81.1949 cm^3
• 极化性: 31.42832 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: 1.35
• LOG S: -1.42
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 2