1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepane

• ChemBase编号: 848661
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(ncnn1CC)CN1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H27N5/c1-2-24-19(20-15-21-24)14-22-8-5-9-23(11-10-22)18-12-16-6-3-4-7-17(16)13-18/h3-4,6-7,15,18H,2,5,8-14H2,1H3
• InChIKey: KPPXTNABZYYNHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2642251
• LogD (pH = 7.4): 0.07757689
• Log P: 2.1058266
• 摩尔折射率: 110.0167 cm^3
• 极化性: 37.469543 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.67
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4