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

• ChemBase编号: 417205
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2c(c(OC)ccc2)OC)n(nc(c1)C)C
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C25H26N4O3/c1-15-14-20(28(2)27-15)25(30)29-13-12-17-16-8-5-6-10-19(16)26-22(17)23(29)18-9-7-11-21(31-3)24(18)32-4/h5-11,14,23,26H,12-13H2,1-4H3
• InChIKey: XRUFFTSHTSDSEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0023744
• LogD (pH = 7.4): 3.0024905
• Log P: 3.002492
• 摩尔折射率: 134.3976 cm^3
• 极化性: 47.71098 Å^3
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -6.44
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 2