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

• ChemBase编号: 468379
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n12c(nnc1cccc2)CNC(=O)Nc1c(OCC2OCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1OCC1CCCO1)NCc1nnc2n1cccc2
• InChI: InChI=1S/C19H21N5O3/c25-19(20-12-18-23-22-17-9-3-4-10-24(17)18)21-15-7-1-2-8-16(15)27-13-14-6-5-11-26-14/h1-4,7-10,14H,5-6,11-13H2,(H2,20,21,25)
• InChIKey: RHNUYXUWDFPQQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.955654
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98538107
• LogD (pH = 7.4): 0.98548305
• Log P: 0.985496
• 摩尔折射率: 103.2465 cm^3
• 极化性: 37.89185 Å^3
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.33
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 6