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

• ChemBase编号: 366695
• 分子式: C23H22N4O2S
• 平均质量: 418.51138
• 单一同位素质量: 418.14634696
• SMILES: N1(C(=O)c2c(nns2)C)C(c2c(c3c([nH]2)cccc3)CC1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1snnc1C
• InChI: InChI=1S/C23H22N4O2S/c1-3-29-16-10-8-15(9-11-16)21-20-18(17-6-4-5-7-19(17)24-20)12-13-27(21)23(28)22-14(2)25-26-30-22/h4-11,21,24H,3,12-13H2,1-2H3
• InChIKey: MKMHXAPCLQXYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4-methyl-1,2,3-thiadiazole
• IUPAC传统名: 5-[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4-methyl-1,2,3-thiadiazole
• 别名: 1-(4-ethoxyphenyl)-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: 15.180028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.890287
• LogD (pH = 7.4): 3.8902872
• Log P: 3.8902872
• 摩尔折射率: 117.9842 cm^3
• 极化性: 45.397617 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -6.0
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2