2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 744435
• 分子式: C15H13ClN4OS
• 平均质量: 332.80792
• 单一同位素质量: 332.04985974
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(c1nc(cs1)C(=O)N)C2
• Canonical SMILES: NC(=O)c1csc(n1)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C15H13ClN4OS/c16-10-3-1-2-8-9-6-20(5-4-11(9)18-13(8)10)15-19-12(7-22-15)14(17)21/h1-3,7,18H,4-6H2,(H2,17,21)
• InChIKey: QFSAPEZVTDYERP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.113847
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.81929
• LogD (pH = 7.4): 2.819291
• Log P: 2.819291
• 摩尔折射率: 87.6761 cm^3
• 极化性: 33.498394 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.1
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2