1-[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 326120
• 分子式: C22H20FN5O2
• 平均质量: 405.4249032
• 单一同位素质量: 405.16010313
• SMILES: c12C(N(C(=O)Cn3ncnc3)CCc1c1c([nH]2)cccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cn1cncn1
• InChI: InChI=1S/C22H20FN5O2/c1-30-14-6-7-17(18(23)10-14)22-21-16(15-4-2-3-5-19(15)26-21)8-9-28(22)20(29)11-27-13-24-12-25-27/h2-7,10,12-13,22,26H,8-9,11H2,1H3
• InChIKey: BIZANPPKLLTFGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[1-(2-fluoro-4-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 1-(2-fluoro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-1-ylacetyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.38517
• LogD (pH = 7.4): 2.3853722
• Log P: 2.3853745
• 摩尔折射率: 121.6843 cm^3
• 极化性: 42.49531 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.8
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3