5-fluoro-3-{[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1H-indole

• ChemBase编号: 317705
• 分子式: C21H25FN6O
• 平均质量: 396.4612032
• 单一同位素质量: 396.20738767
• SMILES: c1(nn2c(c1)CN(Cc1c3c([nH]c1)ccc(c3)F)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nn2c(c1)CN(CC2)Cc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C21H25FN6O/c1-25-4-7-27(8-5-25)21(29)20-11-17-14-26(6-9-28(17)24-20)13-15-12-23-19-3-2-16(22)10-18(15)19/h2-3,10-12,23H,4-9,13-14H2,1H3
• InChIKey: ITTUCNBDDXYACL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-{[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1H-indole
• IUPAC传统名: 5-fluoro-3-{[2-(4-methylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1H-indole
• 别名: 5-[(5-fluoro-1H-indol-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 16.045397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.00873264
• LogD (pH = 7.4): 1.5083755
• Log P: 1.5878782
• 摩尔折射率: 121.878 cm^3
• 极化性: 42.510723 Å^3
• 极化表面积: 60.4 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.82
• 极化表面积: 60.4 Å^2
• 可自由旋转的化学键: 3