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

• ChemBase编号: 335050
• 分子式: C13H20N6O2
• 平均质量: 292.3369
• 单一同位素质量: 292.16477391
• SMILES: C(=O)(Nc1cn(nc1)C)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cnn(c1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C13H20N6O2/c1-17-8-11(6-14-17)9-19(4-5-21-3)13(20)16-12-7-15-18(2)10-12/h6-8,10H,4-5,9H2,1-3H3,(H,16,20)
• InChIKey: IOWYFHUUMGEJHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.288337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14212191
• LogD (pH = 7.4): -0.14207414
• Log P: -0.1420195
• 摩尔折射率: 102.854 cm^3
• 极化性: 29.356745 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.91
• LOG S: -1.86
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6