4-[(1S)-1-cyclohexylethyl]-3-(3-hydroxypropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 676843
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: n1(c(=O)[nH]nc1CCCO)[C@H](C1CCCCC1)C
• Canonical SMILES: OCCCc1n[nH]c(=O)n1[C@H](C1CCCCC1)C
• InChI: InChI=1S/C13H23N3O2/c1-10(11-6-3-2-4-7-11)16-12(8-5-9-17)14-15-13(16)18/h10-11,17H,2-9H2,1H3,(H,15,18)/t10-/m0/s1
• InChIKey: LLQNINHYMDRWPZ-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.510097
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9030979
• LogD (pH = 7.4): 1.9027903
• Log P: 1.9031018
• 摩尔折射率: 69.3827 cm^3
• 极化性: 26.928417 Å^3
• 极化表面积: 64.93 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: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.83
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5