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

• ChemBase编号: 372600
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(cc(cc1)OC)F)Cc1n[nH]cc1
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)Cc1n[nH]cc1
• InChI: InChI=1S/C22H21FN4O/c1-28-15-6-7-18(19(23)12-15)22-21-17(16-4-2-3-5-20(16)25-21)9-11-27(22)13-14-8-10-24-26-14/h2-8,10,12,22,25H,9,11,13H2,1H3,(H,24,26)
• InChIKey: OXRHINSOCJVNBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186992
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.828804
• LogD (pH = 7.4): 3.8523848
• Log P: 3.852694
• 摩尔折射率: 107.6145 cm^3
• 极化性: 41.769745 Å^3
• 极化表面积: 56.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.88
• LOG S: -4.24
• 极化表面积: 56.94 Å^2
• 可自由旋转的化学键: 3