4-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-methyl-1,3-thiazole

• ChemBase编号: 822600
• 分子式: C16H14ClN3OS
• 平均质量: 331.81986
• 单一同位素质量: 331.05461076
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1nc(sc1)C)C2
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C16H14ClN3OS/c1-9-18-14(8-22-9)16(21)20-6-5-13-11(7-20)10-3-2-4-12(17)15(10)19-13/h2-4,8,19H,5-7H2,1H3
• InChIKey: UICBSJDUQLGVOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.427164
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5974112
• LogD (pH = 7.4): 2.597414
• Log P: 2.597414
• 摩尔折射率: 88.0083 cm^3
• 极化性: 34.18783 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.52
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 1