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

• ChemBase编号: 633144
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(cnn1)C)c1ccc(NC(=O)NC(c2cnccc2)CC(C)C)cc1
• Canonical SMILES: CC(CC(c1cccnc1)NC(=O)Nc1ccc(cc1)c1nncn1C)C
• InChI: InChI=1S/C20H24N6O/c1-14(2)11-18(16-5-4-10-21-12-16)24-20(27)23-17-8-6-15(7-9-17)19-25-22-13-26(19)3/h4-10,12-14,18H,11H2,1-3H3,(H2,23,24,27)
• InChIKey: GFCKLTDFVFYHOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.06844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3789983
• LogD (pH = 7.4): 2.4471364
• Log P: 2.4480972
• 摩尔折射率: 118.2118 cm^3
• 极化性: 40.363453 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.07
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6