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

• ChemBase编号: 658847
• 分子式: C24H24ClFN4O
• 平均质量: 438.9249632
• 单一同位素质量: 438.16226731
• SMILES: c1(c(n(nc1C)C)Cl)CN1C(c2c(c3c([nH]2)cccc3)CC1)c1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)C1N(CCc2c1[nH]c1c2cccc1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C24H24ClFN4O/c1-14-18(24(25)29(2)28-14)13-30-11-10-17-16-6-4-5-7-20(16)27-22(17)23(30)15-8-9-19(26)21(12-15)31-3/h4-9,12,23,27H,10-11,13H2,1-3H3
• InChIKey: JVDMQFHCQTYUCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-{[1-(4-fluoro-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-dimethyl-1H-pyrazole
• IUPAC传统名: 5-chloro-4-{[1-(4-fluoro-3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-dimethylpyrazole
• 别名: 2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-fluoro-3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.271532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2643948
• LogD (pH = 7.4): 4.3442054
• Log P: 4.3453236
• 摩尔折射率: 132.7501 cm^3
• 极化性: 47.191143 Å^3
• 极化表面积: 46.08 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: 4
• 质子供体: 1
• Log P: 4.84
• LOG S: -5.69
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3