5-({8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1-ethyl-1H-1,2,4-triazole

• ChemBase编号: 399414
• 分子式: C16H18ClN5
• 平均质量: 315.80062
• 单一同位素质量: 315.12507328
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)Cc1ncnn1CC
• Canonical SMILES: CCn1ncnc1CN1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C16H18ClN5/c1-2-22-16(18-10-19-22)9-21-6-5-15-13(8-21)12-7-11(17)3-4-14(12)20-15/h3-4,7,10,20H,2,5-6,8-9H2,1H3
• InChIKey: JVSFFPIURVNXBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1-ethyl-1H-1,2,4-triazole
• IUPAC传统名: 5-({8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1-ethyl-1,2,4-triazole
• 别名: 8-chloro-2-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.800771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.192343
• LogD (pH = 7.4): 2.2437294
• Log P: 2.2444253
• 摩尔折射率: 100.5552 cm^3
• 极化性: 34.592834 Å^3
• 极化表面积: 49.74 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: 2.77
• LOG S: -2.86
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3