1-butyl-3-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 550896
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c([nH]c(n1)C)c1ccc(NC(=O)N(Cc2ccncc2)CCCC)cc1
• Canonical SMILES: CCCCN(C(=O)Nc1ccc(cc1)c1nnc([nH]1)C)Cc1ccncc1
• InChI: InChI=1S/C20H24N6O/c1-3-4-13-26(14-16-9-11-21-12-10-16)20(27)23-18-7-5-17(6-8-18)19-22-15(2)24-25-19/h5-12H,3-4,13-14H2,1-2H3,(H,23,27)(H,22,24,25)
• InChIKey: ILOYRPIMYCWNMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.571093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1132112
• LogD (pH = 7.4): 2.222361
• Log P: 2.2243757
• 摩尔折射率: 118.4337 cm^3
• 极化性: 40.36454 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -1.98
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7