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

• ChemBase编号: 521132
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: c1(c(nn(c1)C)C)NC(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C13H20N6O/c1-8(5-11-6-9(2)16-17-11)14-13(20)15-12-7-19(4)18-10(12)3/h6-8H,5H2,1-4H3,(H,16,17)(H2,14,15,20)
• InChIKey: AHMBXKCJSHGSEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.12

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.297113
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.21531525
• LogD (pH = 7.4): 0.2168081
• Log P: 0.21688011
• 摩尔折射率: 90.0425 cm^3
• 极化性: 28.554253 Å^3
• 极化表面积: 87.63 Å^2