3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-(2-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one

• ChemBase编号: 486390
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: c12C(N(C(=O)CCc3c([nH]nc3C)C)CCc1c1c([nH]2)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1c(C)[nH]nc1C
• InChI: InChI=1S/C27H30N4O2/c1-4-33-24-12-8-6-10-22(24)27-26-21(20-9-5-7-11-23(20)28-26)15-16-31(27)25(32)14-13-19-17(2)29-30-18(19)3/h5-12,27-28H,4,13-16H2,1-3H3,(H,29,30)
• InChIKey: QFOYIFDBSUEVDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-(2-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-(2-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one
• 别名: 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1-(2-ethoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 14.885169
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.094163
• LogD (pH = 7.4): 4.097546
• Log P: 4.0975895
• 摩尔折射率: 131.3916 cm^3
• 极化性: 50.94882 Å^3
• 极化表面积: 74.01 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: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -6.93
• 极化表面积: 74.01 Å^2
• 可自由旋转的化学键: 4