5-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-dimethyl-1H-pyrazole

• ChemBase编号: 440022
• 分子式: C25H26N4O
• 平均质量: 398.50014
• 单一同位素质量: 398.21066147
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2ccc(cc2)CC)n(nc(c1)C)C
• Canonical SMILES: CCc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C25H26N4O/c1-4-17-9-11-18(12-10-17)24-23-20(19-7-5-6-8-21(19)26-23)13-14-29(24)25(30)22-15-16(2)27-28(22)3/h5-12,15,24,26H,4,13-14H2,1-3H3
• InChIKey: HULDDUFSSRZWGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-dimethyl-1H-pyrazole
• IUPAC传统名: 5-[1-(4-ethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-dimethylpyrazole
• 别名: 2-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-1-(4-ethylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180021
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.275707
• LogD (pH = 7.4): 4.275823
• Log P: 4.2758245
• 摩尔折射率: 131.1134 cm^3
• 极化性: 46.312466 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.55
• LOG S: -7.29
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2