4-{[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,5-dimethyl-1H-pyrazole

• ChemBase编号: 601725
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(c(OC)ccc1)OC)Cc1c(n(nc1)C)C
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1C)C
• InChI: InChI=1S/C25H28N4O2/c1-16-17(14-26-28(16)2)15-29-13-12-19-18-8-5-6-10-21(18)27-23(19)24(29)20-9-7-11-22(30-3)25(20)31-4/h5-11,14,24,27H,12-13,15H2,1-4H3
• InChIKey: QPLJWZCLMPMVDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.269497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3842762
• LogD (pH = 7.4): 3.7855868
• Log P: 3.7940865
• 摩尔折射率: 134.7492 cm^3
• 极化性: 48.186756 Å^3
• 极化表面积: 55.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.05
• 极化表面积: 55.31 Å^2
• 可自由旋转的化学键: 3