1-[(5-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}furan-2-yl)methyl]-1H-imidazole

• ChemBase编号: 567715
• 分子式: C20H17ClN4O2
• 平均质量: 380.82758
• 单一同位素质量: 380.10400348
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)c1oc(cc1)Cn1cncc1)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C20H17ClN4O2/c21-13-1-3-17-15(9-13)16-11-25(7-5-18(16)23-17)20(26)19-4-2-14(27-19)10-24-8-6-22-12-24/h1-4,6,8-9,12,23H,5,7,10-11H2
• InChIKey: KGEIUXOSNSTLHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}furan-2-yl)methyl]-1H-imidazole
• IUPAC传统名: 1-[(5-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}furan-2-yl)methyl]imidazole
• 别名: 8-chloro-2-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.399234
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7134572
• LogD (pH = 7.4): 2.1780422
• Log P: 2.239633
• 摩尔折射率: 103.4637 cm^3
• 极化性: 39.659584 Å^3
• 极化表面积: 67.06 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: 1
• Log P: 2.25
• LOG S: -3.9
• 极化表面积: 67.06 Å^2
• 可自由旋转的化学键: 3