1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea

• ChemBase编号: 507991
• 分子式: C18H21N7O3
• 平均质量: 383.40444
• 单一同位素质量: 383.17058757
• SMILES: n12c(nnc1CCCC2)CNC(=O)Nc1cc(c2nnc(o2)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCc1nnc2n1CCCC2)c1nnc(o1)C
• InChI: InChI=1S/C18H21N7O3/c1-11-21-24-17(28-11)12-6-7-14(27-2)13(9-12)20-18(26)19-10-16-23-22-15-5-3-4-8-25(15)16/h6-7,9H,3-5,8,10H2,1-2H3,(H2,19,20,26)
• InChIKey: HEVUBSRLQGGUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• IUPAC传统名: 1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• 别名: N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N'-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.791981
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.19066222
• LogD (pH = 7.4): -0.19030109
• Log P: -0.19027953
• 摩尔折射率: 115.3698 cm^3
• 极化性: 38.098537 Å^3
• 极化表面积: 119.99 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: 7
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.27
• 极化表面积: 119.99 Å^2
• 可自由旋转的化学键: 5