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

• ChemBase编号: 543615
• 分子式: C13H21N3O
• 平均质量: 235.32534
• 单一同位素质量: 235.16846231
• SMILES: n1(c(n[nH]c1=O)C1CC1)[C@H](C1CCCCC1)C
• Canonical SMILES: C[C@H](n1c(=O)[nH]nc1C1CC1)C1CCCCC1
• InChI: InChI=1S/C13H21N3O/c1-9(10-5-3-2-4-6-10)16-12(11-7-8-11)14-15-13(16)17/h9-11H,2-8H2,1H3,(H,15,17)/t9-/m0/s1
• InChIKey: SXLHFXJWRNYBID-VIFPVBQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.501858
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9744682
• LogD (pH = 7.4): 2.9741547
• Log P: 2.974472
• 摩尔折射率: 65.6253 cm^3
• 极化性: 25.564825 Å^3
• 极化表面积: 44.7 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: 2
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.87
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 3