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

• ChemBase编号: 473320
• 分子式: C25H20FN5O2
• 平均质量: 441.4570032
• 单一同位素质量: 441.16010313
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C1c2[nH]c3c(c2CCN1C(=O)c1cnn2c1nccc2)cccc3
• InChI: InChI=1S/C25H20FN5O2/c1-33-15-7-8-18(20(26)13-15)23-22-17(16-5-2-3-6-21(16)29-22)9-12-30(23)25(32)19-14-28-31-11-4-10-27-24(19)31/h2-8,10-11,13-14,23,29H,9,12H2,1H3
• InChIKey: RGHCQJRIBIKTEI-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-3-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-3-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(2-fluoro-4-methoxyphenyl)-2-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5033572
• LogD (pH = 7.4): 3.5033605
• Log P: 3.5033607
• 摩尔折射率: 132.494 cm^3
• 极化性: 46.574257 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: -5.88
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 2