1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1-methylurea

• ChemBase编号: 660301
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: COc1nn(c(c1NC(=O)N(Cc1ccc2c(c1)nsn2)C)C)C
• InChI: InChI=1S/C15H18N6O2S/c1-9-13(14(23-4)17-21(9)3)16-15(22)20(2)8-10-5-6-11-12(7-10)19-24-18-11/h5-7H,8H2,1-4H3,(H,16,22)
• InChIKey: MPZZHASZAKZPLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.336674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2570586
• LogD (pH = 7.4): 2.2565954
• Log P: 2.2570727
• 摩尔折射率: 105.3159 cm^3
• 极化性: 35.13167 Å^3
• 极化表面积: 85.17 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: 1.54
• LOG S: -3.04
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4