1-(2-fluoro-4-methoxyphenyl)-2-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 721945
• 分子式: C25H20FN5O2
• 平均质量: 441.4570032
• 单一同位素质量: 441.16010313
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C25H20FN5O2/c1-33-15-7-8-18(19(26)13-15)24-23-17(16-5-2-3-6-20(16)28-23)9-12-30(24)25(32)21-14-22-27-10-4-11-31(22)29-21/h2-8,10-11,13-14,24,28H,9,12H2,1H3
• InChIKey: ZHAHLWWSJCREDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-4-methoxyphenyl)-2-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(2-fluoro-4-methoxyphenyl)-2-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(2-fluoro-4-methoxyphenyl)-2-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8892107
• LogD (pH = 7.4): 3.889211
• Log P: 3.889211
• 摩尔折射率: 132.122 cm^3
• 极化性: 46.57423 Å^3
• 极化表面积: 75.52 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: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -6.42
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 2