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

• ChemBase编号: 675513
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(c(OC)ccc1)OC)Cc1c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)CN1CCc2c(C1c1cccc(c1OC)OC)[nH]c1c2cccc1)C
• InChI: InChI=1S/C26H30N4O2/c1-5-30-16-18(17(2)28-30)15-29-14-13-20-19-9-6-7-11-22(19)27-24(20)25(29)21-10-8-12-23(31-3)26(21)32-4/h6-12,16,25,27H,5,13-15H2,1-4H3
• InChIKey: JAWKYJOSFOGPQJ-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-ethyl-3-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-ethyl-3-methylpyrazole
• 别名: 1-(2,3-dimethoxyphenyl)-2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• 摩尔折射率: 138.9396 cm^3
• 极化性: 50.030495 Å^3
• 极化表面积: 55.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.269497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7121446
• LogD (pH = 7.4): 4.075398
• Log P: 4.082703

Provided by Chembridge

• 极化表面积: 55.31 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.36