4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 399125
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(Cc2cscc2)CCOC)cc1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)n1nc(cc1C)C)Cc1cscc1
• InChI: InChI=1S/C20H23N3O2S/c1-15-12-16(2)23(21-15)19-6-4-18(5-7-19)20(24)22(9-10-25-3)13-17-8-11-26-14-17/h4-8,11-12,14H,9-10,13H2,1-3H3
• InChIKey: JIIIXTYBXSWOBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methoxyethyl)-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1446133
• LogD (pH = 7.4): 3.1459112
• Log P: 3.145928
• 摩尔折射率: 105.7946 cm^3
• 极化性: 40.05947 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.22
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7