N-(1-hydroxy-2-methylpropan-2-yl)-5-{1-[2-(1H-1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 477451
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: N1(C(=O)Cn2ncnc2)C(c2sc(C(=O)NC(CO)(C)C)cc2)CCC1
• Canonical SMILES: OCC(NC(=O)c1ccc(s1)C1CCCN1C(=O)Cn1ncnc1)(C)C
• InChI: InChI=1S/C17H23N5O3S/c1-17(2,9-23)20-16(25)14-6-5-13(26-14)12-4-3-7-22(12)15(24)8-21-11-18-10-19-21/h5-6,10-12,23H,3-4,7-9H2,1-2H3,(H,20,25)
• InChIKey: TZCXFMHRBPEMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-5-{1-[2-(1H-1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-5-{1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-5-[1-(1H-1,2,4-triazol-1-ylacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.0610285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14949891
• LogD (pH = 7.4): 0.14970088
• Log P: 0.14970355
• 摩尔折射率: 109.6579 cm^3
• 极化性: 36.98115 Å^3
• 极化表面积: 100.35 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: 2
• Log P: -0.1
• LOG S: -3.17
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6