3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(2-methoxypyridin-3-yl)urea

• ChemBase编号: 756397
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1(c(nnc1)CNC(=O)Nc1c(nccc1)OC)C1CCCCC1
• Canonical SMILES: COc1ncccc1NC(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H22N6O2/c1-24-15-13(8-5-9-17-15)20-16(23)18-10-14-21-19-11-22(14)12-6-3-2-4-7-12/h5,8-9,11-12H,2-4,6-7,10H2,1H3,(H2,18,20,23)
• InChIKey: ZHGQDMOGNLKFRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(2-methoxypyridin-3-yl)urea
• IUPAC传统名: 3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxypyridin-3-yl)urea
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-N'-(2-methoxypyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.12902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0614783
• LogD (pH = 7.4): 1.0617832
• Log P: 1.0618651
• 摩尔折射率: 92.1357 cm^3
• 极化性: 33.782276 Å^3
• 极化表面积: 93.96 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: 2.1
• LOG S: -3.4
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 5