1-{3-[1-(4-fluoro-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}-1H-pyrazole

• ChemBase编号: 427439
• 分子式: C24H25FN4O
• 平均质量: 404.4799032
• 单一同位素质量: 404.20123966
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)F)OC)CCCn1nccc1
• Canonical SMILES: COc1cc(ccc1F)C1N(CCCn2cccn2)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C24H25FN4O/c1-30-22-16-17(8-9-20(22)25)24-23-19(18-6-2-3-7-21(18)27-23)10-15-28(24)12-5-14-29-13-4-11-26-29/h2-4,6-9,11,13,16,24,27H,5,10,12,14-15H2,1H3
• InChIKey: PUZLGVNMIPSEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(4-fluoro-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}-1H-pyrazole
• IUPAC传统名: 1-{3-[1-(4-fluoro-3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}pyrazole
• 别名: 1-(4-fluoro-3-methoxyphenyl)-2-[3-(1H-pyrazol-1-yl)propyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.271898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.096377
• LogD (pH = 7.4): 3.9922173
• Log P: 4.032106
• 摩尔折射率: 127.6945 cm^3
• 极化性: 45.378986 Å^3
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.57
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 5