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

• ChemBase编号: 719456
• 分子式: C18H14FN5OS
• 平均质量: 367.4000632
• 单一同位素质量: 367.09030931
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccccc1F)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H14FN5OS/c1-24(10-11-6-7-14-16(8-11)23-26-22-14)18(25)17-9-15(20-21-17)12-4-2-3-5-13(12)19/h2-9H,10H2,1H3,(H,20,21)
• InChIKey: DVMHDISFKVJTTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0464115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5391757
• LogD (pH = 7.4): 3.5298483
• Log P: 3.539303
• 摩尔折射率: 98.5703 cm^3
• 极化性: 38.322006 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.83
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4