1-[2-(azepan-1-yl)ethyl]-4-ethyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 708291
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: n1(c(nn(c1=O)CCN1CCCCCC1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN1CCCCCC1)C1CCCNC1
• InChI: InChI=1S/C17H31N5O/c1-2-21-16(15-8-7-9-18-14-15)19-22(17(21)23)13-12-20-10-5-3-4-6-11-20/h15,18H,2-14H2,1H3
• InChIKey: CHYNATSPDYHTGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(azepan-1-yl)ethyl]-4-ethyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(azepan-1-yl)ethyl]-4-ethyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-(2-azepan-1-ylethyl)-4-ethyl-5-piperidin-3-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2003727
• LogD (pH = 7.4): -1.1993889
• Log P: 1.8173664
• 摩尔折射率: 92.7473 cm^3
• 极化性: 35.979202 Å^3
• 极化表面积: 51.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.18
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 5