2-{[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazole

• ChemBase编号: 629337
• 分子式: C22H21N3S
• 平均质量: 359.48724
• 单一同位素质量: 359.14561869
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(C)cccc1)Cc1nccs1
• Canonical SMILES: Cc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1nccs1
• InChI: InChI=1S/C22H21N3S/c1-15-6-2-3-7-16(15)22-21-18(17-8-4-5-9-19(17)24-21)10-12-25(22)14-20-23-11-13-26-20/h2-9,11,13,22,24H,10,12,14H2,1H3
• InChIKey: YNKSQSTVGFMTGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazole
• IUPAC传统名: 2-{[1-(2-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazole
• 别名: 1-(2-methylphenyl)-2-(1,3-thiazol-2-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.271309
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3965597
• LogD (pH = 7.4): 4.721186
• Log P: 4.727388
• 摩尔折射率: 107.3463 cm^3
• 极化性: 42.39124 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 4.37
• LOG S: -4.97
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3