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

• ChemBase编号: 712997
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(OC)cccc1)CCn1c(nnc1)C
• Canonical SMILES: COc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)CCn1cnnc1C
• InChI: InChI=1S/C23H25N5O/c1-16-26-24-15-28(16)14-13-27-12-11-18-17-7-3-5-9-20(17)25-22(18)23(27)19-8-4-6-10-21(19)29-2/h3-10,15,23,25H,11-14H2,1-2H3
• InChIKey: RXZOLACEJURBPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(2-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethyl}-3-methyl-4H-1,2,4-triazole
• IUPAC传统名: 4-{2-[1-(2-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethyl}-3-methyl-1,2,4-triazole
• 别名: 1-(2-methoxyphenyl)-2-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.269867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8294182
• LogD (pH = 7.4): 2.6381752
• Log P: 2.669403
• 摩尔折射率: 116.2177 cm^3
• 极化性: 44.799435 Å^3
• 极化表面积: 58.97 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: 2.82
• LOG S: -3.42
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5