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

• ChemBase编号: 448008
• 分子式: C26H29FN4O
• 平均质量: 432.5330632
• 单一同位素质量: 432.23253979
• SMILES: c1(c(n(nc1C)CC)C)CN1C(c2c(c3c([nH]2)cccc3)CC1)c1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)C1N(CCc2c1[nH]c1c2cccc1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C26H29FN4O/c1-5-31-17(3)21(16(2)29-31)15-30-13-12-20-19-8-6-7-9-23(19)28-25(20)26(30)18-10-11-22(27)24(14-18)32-4/h6-11,14,26,28H,5,12-13,15H2,1-4H3
• InChIKey: NJDIJLHVGRJXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[1-(4-fluoro-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-ethyl-4-{[1-(4-fluoro-3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-3,5-dimethylpyrazole
• 别名: 2-[(1-ethyl-3,5-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): 4.1686764
• LogD (pH = 7.4): 4.5740128
• Log P: 4.582638
• 摩尔折射率: 137.8425 cm^3
• 极化性: 48.901283 Å^3
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.94
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3