1-(6-chloro-2-methylpyridin-3-yl)-3-methyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea

• ChemBase编号: 612592
• 分子式: C15H20ClN5O
• 平均质量: 321.8052
• 单一同位素质量: 321.13563797
• SMILES: C(=O)(Nc1c(nc(cc1)Cl)C)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Nc1ccc(nc1C)Cl
• InChI: InChI=1S/C15H20ClN5O/c1-11-13(6-7-14(16)18-11)19-15(22)20(2)8-4-5-12-9-17-21(3)10-12/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,22)
• InChIKey: NHPILPDTZYGKRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloro-2-methylpyridin-3-yl)-3-methyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea
• IUPAC传统名: 1-(6-chloro-2-methylpyridin-3-yl)-3-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea
• 别名: N'-(6-chloro-2-methylpyridin-3-yl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 12.315179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9481237
• LogD (pH = 7.4): 1.9482388
• Log P: 1.9482454
• 摩尔折射率: 100.5638 cm^3
• 极化性: 32.859142 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.28
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5