4-cyclopentyl-3-[3-(morpholin-4-yl)propyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 350549
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1(c(=O)[nH]nc1CCCN1CCOCC1)C1CCCC1
• Canonical SMILES: O=c1[nH]nc(n1C1CCCC1)CCCN1CCOCC1
• InChI: InChI=1S/C14H24N4O2/c19-14-16-15-13(18(14)12-4-1-2-5-12)6-3-7-17-8-10-20-11-9-17/h12H,1-11H2,(H,16,19)
• InChIKey: BWFCBNNGVSJMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-3-[3-(morpholin-4-yl)propyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-cyclopentyl-5-[3-(morpholin-4-yl)propyl]-2H-1,2,4-triazol-3-one
• 别名: 4-cyclopentyl-5-(3-morpholin-4-ylpropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.510559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4734687
• LogD (pH = 7.4): 1.0088384
• Log P: 1.2171915
• 摩尔折射率: 76.4334 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.55
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5