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

• ChemBase编号: 444482
• 分子式: C19H23N3S
• 平均质量: 325.47102
• 单一同位素质量: 325.16126875
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)(C)C)Cc1nccs1
• Canonical SMILES: CC(C1N(CCc2c1[nH]c1c2cccc1)Cc1nccs1)(C)C
• InChI: InChI=1S/C19H23N3S/c1-19(2,3)18-17-14(13-6-4-5-7-15(13)21-17)8-10-22(18)12-16-20-9-11-23-16/h4-7,9,11,18,21H,8,10,12H2,1-3H3
• InChIKey: PUAJRTPPCJYCLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.36334
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5386271
• LogD (pH = 7.4): 4.097043
• Log P: 4.111798
• 摩尔折射率: 95.8348 cm^3
• 极化性: 38.382175 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: 4.21
• LOG S: -3.65
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3