N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-chloro-N,1,5-trimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 356127
• 分子式: C14H14ClN5OS
• 平均质量: 335.81186
• 单一同位素质量: 335.06075877
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1nn(c(c1Cl)C)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C14H14ClN5OS/c1-8-12(15)13(16-20(8)3)14(21)19(2)7-9-4-5-10-11(6-9)18-22-17-10/h4-6H,7H2,1-3H3
• InChIKey: XLBXOLPONINBJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-chloro-N,1,5-trimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-chloro-N,1,5-trimethylpyrazole-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-chloro-N,1,5-trimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.756656
• LogD (pH = 7.4): 2.756657
• Log P: 2.756657
• 摩尔折射率: 98.5107 cm^3
• 极化性: 33.19931 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.05
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3