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

• ChemBase编号: 846866
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)OC)C)Cc1c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)CN1CCc2c(C1c1ccc(c(c1)C)OC)[nH]c1c2cccc1)C
• InChI: InChI=1S/C26H30N4O/c1-5-30-16-20(18(3)28-30)15-29-13-12-22-21-8-6-7-9-23(21)27-25(22)26(29)19-10-11-24(31-4)17(2)14-19/h6-11,14,16,26-27H,5,12-13,15H2,1-4H3
• InChIKey: VEYZBQSIESEIBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.27156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.003238
• LogD (pH = 7.4): 4.729161
• Log P: 4.7537956
• 摩尔折射率: 137.5176 cm^3
• 极化性: 49.306248 Å^3
• 极化表面积: 46.08 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: 4
• 质子供体: 1
• Log P: 4.86
• LOG S: -6.1
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3