5-(1-cyclohexylpyrrolidin-2-yl)-N-(1,3-thiazol-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 675288
• 分子式: C19H25N3OS2
• 平均质量: 375.5513
• 单一同位素质量: 375.14390444
• SMILES: c1(sc(C(=O)NCc2nccs2)cc1)C1N(C2CCCCC2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C1CCCCC1)NCc1nccs1
• InChI: InChI=1S/C19H25N3OS2/c23-19(21-13-18-20-10-12-24-18)17-9-8-16(25-17)15-7-4-11-22(15)14-5-2-1-3-6-14/h8-10,12,14-15H,1-7,11,13H2,(H,21,23)
• InChIKey: HYRUOCGSOFAGKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclohexylpyrrolidin-2-yl)-N-(1,3-thiazol-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-cyclohexylpyrrolidin-2-yl)-N-(1,3-thiazol-2-ylmethyl)thiophene-2-carboxamide
• 别名: 5-(1-cyclohexyl-2-pyrrolidinyl)-N-(1,3-thiazol-2-ylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.661838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44039604
• LogD (pH = 7.4): 1.8879396
• Log P: 3.755547
• 摩尔折射率: 102.6232 cm^3
• 极化性: 39.53932 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.41
• LOG S: -4.85
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5