1-cyclohexyl-1-(pyridin-2-ylmethyl)-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase编号: 682532
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12n(cnn2)cccc1NC(=O)N(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccn1)Nc1cccn2c1nnc2
• InChI: InChI=1S/C19H22N6O/c26-19(22-17-10-6-12-24-14-21-23-18(17)24)25(16-8-2-1-3-9-16)13-15-7-4-5-11-20-15/h4-7,10-12,14,16H,1-3,8-9,13H2,(H,22,26)
• InChIKey: CZKGPUGJANCZIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-1-(pyridin-2-ylmethyl)-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC传统名: 1-cyclohexyl-1-(pyridin-2-ylmethyl)-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• 别名: N-cyclohexyl-N-(pyridin-2-ylmethyl)-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

理论计算性质

JChem

• Acid pKa: 10.965125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5203372
• LogD (pH = 7.4): 1.5378164
• Log P: 1.5381578
• 摩尔折射率: 102.4334 cm^3
• 极化性: 37.44406 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -1.96
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4