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

• ChemBase编号: 633887
• 分子式: C11H19N3O
• 平均质量: 209.28806
• 单一同位素质量: 209.15281224
• SMILES: n1(c(=O)[nH]nc1C)[C@H](C1CCCCC1)C
• Canonical SMILES: C[C@H](n1c(C)n[nH]c1=O)C1CCCCC1
• InChI: InChI=1S/C11H19N3O/c1-8(10-6-4-3-5-7-10)14-9(2)12-13-11(14)15/h8,10H,3-7H2,1-2H3,(H,13,15)/t8-/m0/s1
• InChIKey: VKFOBBBUNRTAGJ-QMMMGPOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.518678
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.194672
• LogD (pH = 7.4): 2.1943705
• Log P: 2.194676
• 摩尔折射率: 58.2261 cm^3
• 极化性: 22.612246 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.3
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 2