3-({1-cyclohexyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)imidazolidine-2,4-dione

• ChemBase编号: 326280
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc(nn1C1CCCCC1)C(c1ccccc1)O)CN1C(=O)NCC1=O
• Canonical SMILES: OC(c1nc(n(n1)C1CCCCC1)CN1C(=O)CNC1=O)c1ccccc1
• InChI: InChI=1S/C19H23N5O3/c25-16-11-20-19(27)23(16)12-15-21-18(17(26)13-7-3-1-4-8-13)22-24(15)14-9-5-2-6-10-14/h1,3-4,7-8,14,17,26H,2,5-6,9-12H2,(H,20,27)
• InChIKey: URQOYPXHAGNQBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-cyclohexyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-({2-cyclohexyl-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl}methyl)imidazolidine-2,4-dione
• 别名: 3-({1-cyclohexyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.755756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.845767
• LogD (pH = 7.4): 1.8457512
• Log P: 1.8457702
• 摩尔折射率: 109.6586 cm^3
• 极化性: 37.644463 Å^3
• 极化表面积: 100.35 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: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.17
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5