1'-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]

• ChemBase编号: 561940
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(ncnn1CC)CN1CCC2(c3c(NC2)cccc3)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC2(CC1)CNc1c2cccc1
• InChI: InChI=1S/C17H23N5/c1-2-22-16(19-13-20-22)11-21-9-7-17(8-10-21)12-18-15-6-4-3-5-14(15)17/h3-6,13,18H,2,7-12H2,1H3
• InChIKey: JHHMSMYRWGLOLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]
• IUPAC传统名: 1'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]
• 别名: 1'-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8116889
• LogD (pH = 7.4): 0.9124103
• Log P: 1.3677778
• 摩尔折射率: 101.7217 cm^3
• 极化性: 33.46949 Å^3
• 极化表面积: 45.98 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: 1.43
• LOG S: -1.58
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 3