3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea

• ChemBase编号: 733165
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: c1(c(nn(c1)C)C)NC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Nc1cn(nc1C)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C12H16N6O/c1-8-4-14-10(5-13-8)6-15-12(19)16-11-7-18(3)17-9(11)2/h4-5,7H,6H2,1-3H3,(H2,15,16,19)
• InChIKey: PDPADHYLICSKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea
• IUPAC传统名: 3-(1,3-dimethylpyrazol-4-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-N'-[(5-methylpyrazin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.287051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8379676
• LogD (pH = 7.4): -0.83776945
• Log P: -0.83771276
• 摩尔折射率: 82.3574 cm^3
• 极化性: 26.283188 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.15
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3