3-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea

• ChemBase编号: 585185
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(NC(=O)N(Cc2c(onc2C)C)C)c(c(nn1C)CC)CC
• Canonical SMILES: CCc1nn(c(c1CC)NC(=O)N(Cc1c(C)noc1C)C)C
• InChI: InChI=1S/C16H25N5O2/c1-7-12-14(8-2)18-21(6)15(12)17-16(22)20(5)9-13-10(3)19-23-11(13)4/h7-9H2,1-6H3,(H,17,22)
• InChIKey: WOJWBGQJGMKAMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea
• IUPAC传统名: 3-(4,5-diethyl-2-methylpyrazol-3-yl)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea
• 别名: N'-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.749132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.051336
• LogD (pH = 7.4): 2.0517545
• Log P: 2.05176
• 摩尔折射率: 102.2042 cm^3
• 极化性: 33.104546 Å^3
• 极化表面积: 76.19 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.34
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5