5-[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4-methyl-1,2,3-thiadiazole

• ChemBase编号: 567241
• 分子式: C22H19FN4O2S
• 平均质量: 422.4752632
• 单一同位素质量: 422.12127509
• SMILES: N1(C(c2c(c3c([nH]2)cccc3)CC1)c1c(cc(cc1)OC)F)C(=O)c1c(nns1)C
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1snnc1C
• InChI: InChI=1S/C22H19FN4O2S/c1-12-21(30-26-25-12)22(28)27-10-9-15-14-5-3-4-6-18(14)24-19(15)20(27)16-8-7-13(29-2)11-17(16)23/h3-8,11,20,24H,9-10H2,1-2H3
• InChIKey: PQIOLFBNGDVGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4-methyl-1,2,3-thiadiazole
• IUPAC传统名: 5-[1-(2-fluoro-4-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4-methyl-1,2,3-thiadiazole
• 别名: 1-(2-fluoro-4-methoxyphenyl)-2-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6761808
• LogD (pH = 7.4): 3.676181
• Log P: 3.676181
• 摩尔折射率: 113.452 cm^3
• 极化性: 43.233162 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -5.68
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2