1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[1-(pyrimidin-2-yl)piperidin-3-yl]urea

• ChemBase编号: 728339
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: n1c([nH]c(n1)C)c1ccc(NC(=O)NC2CN(c3ncccn3)CCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnc([nH]1)C)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H22N8O/c1-13-22-17(26-25-13)14-5-7-15(8-6-14)23-19(28)24-16-4-2-11-27(12-16)18-20-9-3-10-21-18/h3,5-10,16H,2,4,11-12H2,1H3,(H,22,25,26)(H2,23,24,28)
• InChIKey: QCADTNORGWLMSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[1-(pyrimidin-2-yl)piperidin-3-yl]urea
• IUPAC传统名: 1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[1-(pyrimidin-2-yl)piperidin-3-yl]urea
• 别名: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-N'-(1-pyrimidin-2-ylpiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 10.5716095
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.296947
• LogD (pH = 7.4): 1.300299
• Log P: 1.3006049
• 摩尔折射率: 119.5468 cm^3
• 极化性: 39.90122 Å^3
• 极化表面积: 111.72 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: 3
• Log P: 1.33
• LOG S: -3.1
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 4