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

• ChemBase编号: 553947
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)Cn1nc(nc1C)C)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C17H18ClN5O/c1-10-19-11(2)23(21-10)9-17(24)22-6-5-16-14(8-22)13-7-12(18)3-4-15(13)20-16/h3-4,7,20H,5-6,8-9H2,1-2H3
• InChIKey: JRFPGUYQOISHJF-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-(dimethyl-1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(dimethyl-1,2,4-triazol-1-yl)ethanone
• 别名: 8-chloro-2-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.399383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7112944
• LogD (pH = 7.4): 1.7120882
• Log P: 1.7120984
• 摩尔折射率: 104.7022 cm^3
• 极化性: 36.125084 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.36
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2