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

• ChemBase编号: 398573
• 分子式: C11H20N4O
• 平均质量: 224.3027
• 单一同位素质量: 224.16371128
• SMILES: n1(c(=O)[nH]nc1CN)[C@H](C1CCCCC1)C
• Canonical SMILES: NCc1n[nH]c(=O)n1[C@H](C1CCCCC1)C
• InChI: InChI=1S/C11H20N4O/c1-8(9-5-3-2-4-6-9)15-10(7-12)13-14-11(15)16/h8-9H,2-7,12H2,1H3,(H,14,16)/t8-/m0/s1
• InChIKey: LZFIDTNDRXFOQW-QMMMGPOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.987093
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7051604
• LogD (pH = 7.4): 0.90991896
• Log P: 1.2705461
• 摩尔折射率: 61.5858 cm^3
• 极化性: 24.141253 Å^3
• 极化表面积: 70.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.28
• 极化表面积: 76.7 Å^2
• 可自由旋转的化学键: 3