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

• ChemBase编号: 587855
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n12c(nnc1cccc2)CNC(=O)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CN1CCOCC1)NCc1nnc2n1cccc2
• InChI: InChI=1S/C19H22N6O2/c26-19(20-13-18-23-22-17-3-1-2-8-25(17)18)21-16-6-4-15(5-7-16)14-24-9-11-27-12-10-24/h1-8H,9-14H2,(H2,20,21,26)
• InChIKey: RVMOLEKBNLABII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.518289
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.90792257
• LogD (pH = 7.4): 0.34211606
• Log P: 0.44747454
• 摩尔折射率: 106.1458 cm^3
• 极化性: 38.718037 Å^3
• 极化表面积: 83.79 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: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.67
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 5