1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-{furo[3,2-c]pyridin-4-yl}piperazine

• ChemBase编号: 614320
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(ncnn1CC)CN1CCN(c2c3c(occ3)ccn2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)c1nccc2c1cco2
• InChI: InChI=1S/C16H20N6O/c1-2-22-15(18-12-19-22)11-20-6-8-21(9-7-20)16-13-4-10-23-14(13)3-5-17-16/h3-5,10,12H,2,6-9,11H2,1H3
• InChIKey: MMSOLWDWNCLZIC-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]-4-{furo[3,2-c]pyridin-4-yl}piperazine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-{furo[3,2-c]pyridin-4-yl}piperazine
• 别名: 4-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}furo[3,2-c]pyridine

理论计算性质

Provided by Chembridge

• Log P: 1.06
• LOG S: -1.37
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 100.3001 cm^3
• 极化性: 34.076084 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.89755106
• LogD (pH = 7.4): 1.3503176
• Log P: 1.3601058