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

• ChemBase编号: 498010
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)Nc1ccc(c2n(cnn2)C)cc1
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)Nc1ccc(cc1)c1nncn1C)C)C
• InChI: InChI=1S/C20H24N6O/c1-14-9-10-21-18(11-14)12-15(2)26(4)20(27)23-17-7-5-16(6-8-17)19-24-22-13-25(19)3/h5-11,13,15H,12H2,1-4H3,(H,23,27)
• InChIKey: PHLYIUHYTDPHPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.964788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0519788
• LogD (pH = 7.4): 2.2463655
• Log P: 2.2495692
• 摩尔折射率: 118.6533 cm^3
• 极化性: 40.2877 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.5
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5