3-methoxy-5-methyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 709413
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: c1(C(=O)N(Cc2c(n(nc2C)C)C)C(C)C)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N(C(C)C)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H25N3O2S/c1-10(2)20(9-14-12(4)18-19(6)13(14)5)17(21)16-15(22-7)8-11(3)23-16/h8,10H,9H2,1-7H3
• InChIKey: OFUCQZLVFHPNTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-5-methyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-isopropyl-3-methoxy-5-methyl-N-[(trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
• 别名: N-isopropyl-3-methoxy-5-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9268856
• LogD (pH = 7.4): 2.9289308
• Log P: 2.9289567
• 摩尔折射率: 105.7638 cm^3
• 极化性: 35.177544 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.22
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5