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

• ChemBase编号: 435031
• 分子式: C25H27FN4O
• 平均质量: 418.5064832
• 单一同位素质量: 418.21688972
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(cc(cc1)OC)F)Cc1c(nn(c1)CC)C
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C25H27FN4O/c1-4-30-15-17(16(2)28-30)14-29-12-11-20-19-7-5-6-8-23(19)27-24(20)25(29)21-10-9-18(31-3)13-22(21)26/h5-10,13,15,25,27H,4,11-12,14H2,1-3H3
• InChIKey: NWNKGMMLRYHOJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.26934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1858687
• LogD (pH = 7.4): 4.3799458
• Log P: 4.383076
• 摩尔折射率: 132.6928 cm^3
• 极化性: 47.13665 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: 4.64
• LOG S: -5.64
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3