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

• ChemBase编号: 443339
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: C(=O)(N(C(c1cnccc1)CCCC)C)Nc1cc(n2cnnc2)ccc1
• Canonical SMILES: CCCCC(N(C(=O)Nc1cccc(c1)n1cnnc1)C)c1cccnc1
• InChI: InChI=1S/C20H24N6O/c1-3-4-10-19(16-7-6-11-21-13-16)25(2)20(27)24-17-8-5-9-18(12-17)26-14-22-23-15-26/h5-9,11-15,19H,3-4,10H2,1-2H3,(H,24,27)
• InChIKey: KLKNFIQTODBQFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.29
• LOG S: -2.51
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 118.1562 cm^3
• 极化性: 40.44699 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.191373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.39381
• LogD (pH = 7.4): 2.4615562
• Log P: 2.462511