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

• ChemBase编号: 389397
• 分子式: C24H25FN4O
• 平均质量: 404.4799032
• 单一同位素质量: 404.20123966
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(cc(cc1)OC)F)Cc1n(ccn1)CC
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)Cc1nccn1CC
• InChI: InChI=1S/C24H25FN4O/c1-3-28-13-11-26-22(28)15-29-12-10-18-17-6-4-5-7-21(17)27-23(18)24(29)19-9-8-16(30-2)14-20(19)25/h4-9,11,13-14,24,27H,3,10,12,15H2,1-2H3
• InChIKey: ROMXNMYZPKBHTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.269283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.456816
• LogD (pH = 7.4): 3.9849505
• Log P: 4.0022187
• 摩尔折射率: 116.3764 cm^3
• 极化性: 45.381767 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: 4.15
• LOG S: -4.64
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3