1-[1-(2,3-dimethoxyphenyl)-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: 409076
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: c12C(N(C(=O)CCc3cn(nc3)C)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C26H28N4O3/c1-29-16-17(15-27-29)11-12-23(31)30-14-13-19-18-7-4-5-9-21(18)28-24(19)25(30)20-8-6-10-22(32-2)26(20)33-3/h4-10,15-16,25,28H,11-14H2,1-3H3
• InChIKey: KRPHNAIZOIEVLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 1-(2,3-dimethoxyphenyl)-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: 15.178117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3757515
• LogD (pH = 7.4): 3.3758535
• Log P: 3.3758547
• 摩尔折射率: 138.581 cm^3
• 极化性: 49.845222 Å^3
• 极化表面积: 72.38 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -6.28
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 4