N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 591220
• 分子式: C17H22ClN3O2S
• 平均质量: 367.89348
• 单一同位素质量: 367.11212564
• SMILES: c1(C(=O)N(CCSc2ccc(Cl)cc2)CCOC)c(nn(c1)C)C
• Canonical SMILES: COCCN(C(=O)c1cn(nc1C)C)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN3O2S/c1-13-16(12-20(2)19-13)17(22)21(8-10-23-3)9-11-24-15-6-4-14(18)5-7-15/h4-7,12H,8-11H2,1-3H3
• InChIKey: BUXSRQKEJZVKKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide
• 别名: N-{2-[(4-chlorophenyl)thio]ethyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5576458
• LogD (pH = 7.4): 2.5577884
• Log P: 2.5577903
• 摩尔折射率: 111.3241 cm^3
• 极化性: 37.924667 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.26
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8