4-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-(propan-2-yl)-1,3-thiazole

• ChemBase编号: 789452
• 分子式: C18H18ClN3OS
• 平均质量: 359.87302
• 单一同位素质量: 359.08591089
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1Cc2c([nH]c3c2cccc3Cl)CC1
• Canonical SMILES: O=C(c1csc(n1)C(C)C)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C18H18ClN3OS/c1-10(2)17-21-15(9-24-17)18(23)22-7-6-14-12(8-22)11-4-3-5-13(19)16(11)20-14/h3-5,9-10,20H,6-8H2,1-2H3
• InChIKey: XURPDBVUCSOTQF-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-(propan-2-yl)-1,3-thiazole
• IUPAC传统名: 4-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-isopropyl-1,3-thiazole
• 别名: 6-chloro-2-[(2-isopropyl-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): 3.8409343
• LogD (pH = 7.4): 3.8409362
• Log P: 3.8409362
• 摩尔折射率: 97.2097 cm^3
• 极化性: 37.864567 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 3.11
• LOG S: -4.47
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2