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

• ChemBase编号: 343304
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(c(OC)ccc1)OC)Cc1cn(nc1)C
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C24H26N4O2/c1-27-14-16(13-25-27)15-28-12-11-18-17-7-4-5-9-20(17)26-22(18)23(28)19-8-6-10-21(29-2)24(19)30-3/h4-10,13-14,23,26H,11-12,15H2,1-3H3
• InChIKey: VFIQRLVMLRCLFI-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-methyl-1H-pyrazole
• IUPAC传统名: 4-{[1-(2,3-dimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methylpyrazole
• 别名: 1-(2,3-dimethoxyphenyl)-2-[(1-methyl-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): 3.315206
• LogD (pH = 7.4): 3.5896175
• Log P: 3.594525
• 摩尔折射率: 129.5995 cm^3
• 极化性: 46.422253 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: 3.35
• LOG S: -4.67
• 极化表面积: 55.31 Å^2
• 可自由旋转的化学键: 3