1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 606336
• 分子式: C16H16ClN5OS
• 平均质量: 361.84914
• 单一同位素质量: 361.07640884
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)C(=O)CSc1nc(n[nH]1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H16ClN5OS/c1-9-18-16(21-20-9)24-8-14(23)22-6-5-13-11(7-22)10-3-2-4-12(17)15(10)19-13/h2-4,19H,5-8H2,1H3,(H,18,20,21)
• InChIKey: HWWUFNPMUHTVOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 6-chloro-2-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 8.308697
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4690561
• LogD (pH = 7.4): 2.420695
• Log P: 2.469724
• 摩尔折射率: 97.4253 cm^3
• 极化性: 37.45885 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.55
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3