3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea

• ChemBase编号: 792581
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: c12c(NC(=O)NC(c3n(ncc3)C)COC)c(ccc1nsn2)C
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1c(C)ccc2c1nsn2
• InChI: InChI=1S/C15H18N6O2S/c1-9-4-5-10-14(20-24-19-10)13(9)18-15(22)17-11(8-23-3)12-6-7-16-21(12)2/h4-7,11H,8H2,1-3H3,(H2,17,18,22)
• InChIKey: JGHHXRXTTUGXMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.73
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.8431617
• LogD (pH = 7.4): 1.8432285
• Log P: 1.843263
• 摩尔折射率: 104.1252 cm^3
• 极化性: 35.146477 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.493518
• 质子受体: 5