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

• ChemBase编号: 395757
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)C(=O)CCCn1ncnc1
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)CCCn1cncn1
• InChI: InChI=1S/C17H18ClN5O/c18-14-4-1-3-12-13-9-22(8-6-15(13)21-17(12)14)16(24)5-2-7-23-11-19-10-20-23/h1,3-4,10-11,21H,2,5-9H2
• InChIKey: QIHCINPCRKHYQB-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}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 6-chloro-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.427321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5168757
• LogD (pH = 7.4): 1.5171179
• Log P: 1.517121
• 摩尔折射率: 105.0915 cm^3
• 极化性: 36.30112 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.49
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4