1-[1-(2-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 330317
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: c12C(N(C(=O)CCc3cn(nc3)C)CCc1c1c([nH]2)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C26H28N4O2/c1-3-32-23-11-7-5-9-21(23)26-25-20(19-8-4-6-10-22(19)28-25)14-15-30(26)24(31)13-12-18-16-27-29(2)17-18/h4-11,16-17,26,28H,3,12-15H2,1-2H3
• InChIKey: BRDMWCWRDDUKNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[1-(2-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 1-(2-ethoxyphenyl)-2-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.178155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8902307
• LogD (pH = 7.4): 3.8903327
• Log P: 3.890334
• 摩尔折射率: 136.8664 cm^3
• 极化性: 49.183983 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -6.72
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4