4-ethyl-1-(oxolan-2-ylmethyl)-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 619456
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CC1OCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC1CCCO1)C1CCNCC1
• InChI: InChI=1S/C14H24N4O2/c1-2-17-13(11-5-7-15-8-6-11)16-18(14(17)19)10-12-4-3-9-20-12/h11-12,15H,2-10H2,1H3
• InChIKey: GJLLGCGSQGCRSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-(oxolan-2-ylmethyl)-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-(oxolan-2-ylmethyl)-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-piperidin-4-yl-2-(tetrahydrofuran-2-ylmethyl)-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): -2.4556727
• LogD (pH = 7.4): -1.8022742
• Log P: 0.7664686
• 摩尔折射率: 76.3939 cm^3
• 极化性: 29.644077 Å^3
• 极化表面积: 57.17 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: 1
• Log P: 0.43
• LOG S: -1.61
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4