1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-methylurea

• ChemBase编号: 626683
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(NC(=O)N(Cc2cc3c(non3)cc2)C)c(c(nn1C)CC)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)N(Cc1ccc2c(c1)non2)C)C
• InChI: InChI=1S/C16H20N6O2/c1-5-12-10(2)15(22(4)18-12)17-16(23)21(3)9-11-6-7-13-14(8-11)20-24-19-13/h6-8H,5,9H2,1-4H3,(H,17,23)
• InChIKey: PTBFXOLFDKGZFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-methylurea
• IUPAC传统名: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(5-ethyl-2,4-dimethylpyrazol-3-yl)-1-methylurea
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N'-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.82061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2613387
• LogD (pH = 7.4): 2.2617319
• Log P: 2.261737
• 摩尔折射率: 102.4968 cm^3
• 极化性: 34.37253 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.53
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4