1-[2-(piperidin-1-ylmethyl)phenyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea

• ChemBase编号: 325403
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n12c(nnc1cccc2)CNC(=O)Nc1c(CN2CCCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CN1CCCCC1)NCc1nnc2n1cccc2
• InChI: InChI=1S/C20H24N6O/c27-20(21-14-19-24-23-18-10-4-7-13-26(18)19)22-17-9-3-2-8-16(17)15-25-11-5-1-6-12-25/h2-4,7-10,13H,1,5-6,11-12,14-15H2,(H2,21,22,27)
• InChIKey: DFCAFACNMSTGCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.066589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.281728
• LogD (pH = 7.4): 0.48259228
• Log P: 1.5163411
• 摩尔折射率: 109.2133 cm^3
• 极化性: 39.855946 Å^3
• 极化表面积: 74.56 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: 2
• Log P: 2.5
• LOG S: -3.99
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5