1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 652357
• 分子式: C17H17ClN4OS
• 平均质量: 360.86108
• 单一同位素质量: 360.08115986
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)CSc1n(ccn1)C
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CSc1nccn1C
• InChI: InChI=1S/C17H17ClN4OS/c1-21-7-5-19-17(21)24-10-16(23)22-6-4-15-13(9-22)12-8-11(18)2-3-14(12)20-15/h2-3,5,7-8,20H,4,6,9-10H2,1H3
• InChIKey: NZTUILLSNWNEJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[(1-methylimidazol-2-yl)sulfanyl]ethanone
• 别名: 8-chloro-2-{[(1-methyl-1H-imidazol-2-yl)thio]acetyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.399167
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1973095
• LogD (pH = 7.4): 2.3539321
• Log P: 2.3564458
• 摩尔折射率: 97.7909 cm^3
• 极化性: 38.31239 Å^3
• 极化表面积: 53.92 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: 3.38
• LOG S: -4.72
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3