(2,1,3-benzothiadiazol-5-ylmethyl)({[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 609567
• 分子式: C19H18FN5S
• 平均质量: 367.4431232
• 单一同位素质量: 367.12669482
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1F)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H18FN5S/c1-24(10-13-7-8-17-18(9-13)23-26-22-17)11-14-12-25(2)21-19(14)15-5-3-4-6-16(15)20/h3-9,12H,10-11H2,1-2H3
• InChIKey: WANNQGUQKKUURX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)({[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)({[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl})methylamine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl){[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6178391
• LogD (pH = 7.4): 3.3854706
• Log P: 4.3863826
• 摩尔折射率: 113.5797 cm^3
• 极化性: 40.606236 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.4
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5