1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1-[1-(3-methylpyridin-2-yl)propan-2-yl]urea

• ChemBase编号: 539622
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: C(=O)(Nc1cn(nc1)C)N(C(Cc1ncccc1C)C)C
• Canonical SMILES: CC(N(C(=O)Nc1cnn(c1)C)C)Cc1ncccc1C
• InChI: InChI=1S/C15H21N5O/c1-11-6-5-7-16-14(11)8-12(2)20(4)15(21)18-13-9-17-19(3)10-13/h5-7,9-10,12H,8H2,1-4H3,(H,18,21)
• InChIKey: YGKRFCXEWMXXOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.315673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3786668
• LogD (pH = 7.4): 1.5059397
• Log P: 1.5079045
• 摩尔折射率: 94.3874 cm^3
• 极化性: 30.903225 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -0.75
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4