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

• ChemBase编号: 841092
• 分子式: C19H18FN5OS
• 平均质量: 383.4425232
• 单一同位素质量: 383.12160944
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C19H18FN5OS/c1-25(10-12-3-5-16-17(7-12)24-27-23-16)11-14-9-21-22-19(14)13-4-6-18(26-2)15(20)8-13/h3-9H,10-11H2,1-2H3,(H,21,22)
• InChIKey: NFVABTYCCQZEJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.471811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3187878
• LogD (pH = 7.4): 3.0844853
• Log P: 4.1050353
• 摩尔折射率: 104.8269 cm^3
• 极化性: 41.349583 Å^3
• 极化表面积: 66.93 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: 3.53
• LOG S: -2.89
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5