1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase编号: 504374
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: c12n(cnn2)cccc1NC(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: O=C(Nc1cccn2c1nnc2)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H19N7O/c1-10-12(11(2)20-19-10)5-3-7-16-15(23)18-13-6-4-8-22-9-17-21-14(13)22/h4,6,8-9H,3,5,7H2,1-2H3,(H,19,20)(H2,16,18,23)
• InChIKey: AKKNFKHNPLEFKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC传统名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

理论计算性质

JChem

• Acid pKa: 11.092059
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.01611329
• LogD (pH = 7.4): 0.019627258
• Log P: 0.019757135
• 摩尔折射率: 91.9862 cm^3
• 极化性: 32.0693 Å^3
• 极化表面积: 100.0 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: 4
• 质子供体: 3
• Log P: 1.22
• LOG S: -2.53
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 5