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

• ChemBase编号: 708875
• 分子式: C16H17ClN8O
• 平均质量: 372.81218
• 单一同位素质量: 372.12138488
• SMILES: n12c(nnc1CCCC2)CNC(=O)Nc1cc(c(n2ncnc2)cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)n1cncn1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C16H17ClN8O/c17-12-7-11(4-5-13(12)25-10-18-9-20-25)21-16(26)19-8-15-23-22-14-3-1-2-6-24(14)15/h4-5,7,9-10H,1-3,6,8H2,(H2,19,21,26)
• InChIKey: GAOVUWYZUPOHJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• IUPAC传统名: 1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• 别名: N-[3-chloro-4-(1H-1,2,4-triazol-1-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: 14.227875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8409832
• LogD (pH = 7.4): 0.8414545
• Log P: 0.8414606
• 摩尔折射率: 100.7793 cm^3
• 极化性: 36.50501 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.01
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 4