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

• ChemBase编号: 854502
• 分子式: C21H25N3S
• 平均质量: 351.5083
• 单一同位素质量: 351.17691882
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)Cc1nccs1
• Canonical SMILES: C1CCC(CC1)C1N(CCc2c1[nH]c1c2cccc1)Cc1nccs1
• InChI: InChI=1S/C21H25N3S/c1-2-6-15(7-3-1)21-20-17(16-8-4-5-9-18(16)23-20)10-12-24(21)14-19-22-11-13-25-19/h4-5,8-9,11,13,15,21,23H,1-3,6-7,10,12,14H2
• InChIKey: QSAXSEXWPIHCHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.368713
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5842369
• LogD (pH = 7.4): 4.554771
• Log P: 4.603777
• 摩尔折射率: 103.4375 cm^3
• 极化性: 41.335884 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: 4.91
• LOG S: -4.6
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3