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

• ChemBase编号: 568447
• 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(Cc1c(n[nH]c1)c1cc(c(cc1)OC)F)C2
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H21FN4O/c1-28-21-7-6-14(10-18(21)23)22-15(11-24-26-22)12-27-9-8-17-16-4-2-3-5-19(16)25-20(17)13-27/h2-7,10-11,25H,8-9,12-13H2,1H3,(H,24,26)
• InChIKey: JLYJSUHIFIJHBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.467126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9406738
• LogD (pH = 7.4): 3.9635274
• Log P: 4.0200577
• 摩尔折射率: 108.6181 cm^3
• 极化性: 43.15122 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: 3.97
• LOG S: -3.95
• 极化表面积: 56.94 Å^2
• 可自由旋转的化学键: 3