N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 556138
• 分子式: C19H16FN5O2S
• 平均质量: 397.4260432
• 单一同位素质量: 397.100874
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C19H16FN5O2S/c1-25(10-12-5-6-16-17(7-12)24-28-23-16)19(26)18-9-14(21-22-18)11-27-15-4-2-3-13(20)8-15/h2-9H,10-11H2,1H3,(H,21,22)
• InChIKey: GOLCNNVGDLQVTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[(3-fluorophenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.082679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.458867
• LogD (pH = 7.4): 3.458001
• Log P: 3.4588797
• 摩尔折射率: 104.5099 cm^3
• 极化性: 39.528774 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.98
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6