4-cyclopentyl-3-(3-hydroxypropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 373814
• 分子式: C10H17N3O2
• 平均质量: 211.26088
• 单一同位素质量: 211.1320768
• SMILES: n1(c(=O)[nH]nc1CCCO)C1CCCC1
• Canonical SMILES: OCCCc1n[nH]c(=O)n1C1CCCC1
• InChI: InChI=1S/C10H17N3O2/c14-7-3-6-9-11-12-10(15)13(9)8-4-1-2-5-8/h8,14H,1-7H2,(H,12,15)
• InChIKey: RJLMAZPOZINSQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-3-(3-hydroxypropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-cyclopentyl-5-(3-hydroxypropyl)-2H-1,2,4-triazol-3-one
• 别名: 4-cyclopentyl-5-(3-hydroxypropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 0.59
• LOG S: -1.25
• 极化表面积: 70.91 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.510098
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.72694147
• LogD (pH = 7.4): 0.72663385
• Log P: 0.7269454
• 摩尔折射率: 55.6321 cm^3
• 极化性: 21.43094 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 4